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risultati.dat
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risultati.dat
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Temperature (K): 298.14999999999998
System Volume (m^3): 2.4464673956375138E-002
System Pressure (atm): 1.0000000000000000
System Moles: 1.0000000000000000
Number of Atoms: 3
Number of Normal Modes: 3
Molecule Symmetry Axes: 2
Molecule Symmetry: Nonlinear
Energy (kcal*mol^-1) Energy (J*mol^-1)
Vibrational Energy: 0.59208943241230194 2478.9598859786984
Rotational Energy: 0.88813414861845308 3718.4398289680480
Translational Energy: 0.88813414861845308 3718.4398289680480
Total System Energy: 2.3683577296492082 9915.8395439147953
Frequency (cm^-1): 1605.3938000000001 Vibrational Temperature (K): 2309.8184462625804
Frequency (cm^-1): 3795.5962000000000 Vibrational Temperature (K): 5461.0514363043849
Frequency (cm^-1): 3899.1066999999998 Vibrational Temperature (K): 5609.9809153405331
Atom, Mass (u), and Coordinates (A):O 15.999400138854980 0.0000000000000000 0.0000000000000000 0.11780100000000000
Atom, Mass (u), and Coordinates (A):H 1.0079400539398193 0.0000000000000000 0.76683800000000002 -0.47120299999999998
Atom, Mass (u), and Coordinates (A):H 1.0079400539398193 0.0000000000000000 -0.76683800000000002 -0.47120299999999998
Molecule Mass (u): 18.015280246734619
Center of Mass (A):
4.9406564584124654E-324 0.0000000000000000 5.1892425123583344E-002
Inertia Tensor (u*A^2):
1.8550344994268939 2.1771676815303694E-311 6.9516677317080986E-310
2.1771676815303694E-311 0.66961531607158009 0.0000000000000000
6.9516677317080986E-310 0.0000000000000000 1.1854191833553134
Principal Axes of Inertia (Kg*m^2)
3.0803571326438347E-047
1.1119223473341855E-047
1.9684347853096485E-047
Rotational Partition Function: 46.348176457714686
Vibrational Partition Function: 1.0004321682018618
Translational Partition Function: 3005442.5258115358
Electronic Partition Function: 1.0000000000000000
Nuclear Partition Function: 1.0000000000000000
Total Partition Function: 3005491.8744201618
Entropy (cal*mol^-1*K^-1) Entropy (J*mol^-1*K^-1)
Vibrational Entropy: 1.9867356139566383 8.3180645614714521
Rotational Entropy: 10.596768153377502 44.366548333623662
Translational Entropy: 32.599120576805859 136.48599627458123
Total System Entropy: 45.182624344139995 189.17060916967634
Cv: 6.0091750165784905