Title: | /Scaling_factors N2O_(opt-freq)_-_M06-2X_cc-pVTZ_No_solvation |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/308258 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Nicolaou, Michael |
Formula: | N2O |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM062X |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C*V | NOp | 4 |
Energy | Value | Units |
---|---|---|
SCF Done: | -184.663943877 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | -0.2624 | 0.2624 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-15.1810 | -15.1810 | -19.0887 | 0.0000 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -184.663943877 | Eh |
Zero-point correction | 0.011623 | Eh |
Thermal correction to Energy | 0.014258 | Eh |
Thermal correction to Enthalpy | 0.015202 | Eh |
Thermal correction to Gibbs Free Energy | -0.009645 | Eh |
Sum of electronic and zero-point Energies | -184.652321 | Eh |
Sum of electronic and thermal Energies | -184.649686 | Eh |
Sum of electronic and thermal Enthalpies | -184.648742 | Eh |
Sum of electronic and thermal Free Energies | -184.673588 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | -0.2624 | 0.2624 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-15.1810 | -15.1810 | -19.0887 | 0.0000 | 0.0000 | 0.0000 |