Title: | /Scaling_factors H2O_(opt-freq)_-_M06-2X_6-311++G(2d,2p)_No_solvation |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/308366 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Nicolaou, Michael |
Formula: | H2O |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM062X |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C2V | NOp | 4 |
Energy | Value | Units |
---|---|---|
SCF Done: | -76.4241186324 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0000 | -0.0000 | -1.9757 | 1.9757 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-7.7023 | -4.3540 | -6.3951 | 0.0000 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -76.4241186324 | Eh |
Zero-point correction | 0.021702 | Eh |
Thermal correction to Energy | 0.024537 | Eh |
Thermal correction to Enthalpy | 0.025481 | Eh |
Thermal correction to Gibbs Free Energy | 0.004071 | Eh |
Sum of electronic and zero-point Energies | -76.402417 | Eh |
Sum of electronic and thermal Energies | -76.399582 | Eh |
Sum of electronic and thermal Enthalpies | -76.398638 | Eh |
Sum of electronic and thermal Free Energies | -76.420048 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0000 | -0.0000 | -1.9757 | 1.9757 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-7.7023 | -4.3540 | -6.3951 | 0.0000 | 0.0000 | -0.0000 |