Title: | /Scaling_factors N2O_(opt-freq)_-_M06-2X_6-311G_No_solvation |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/308302 |
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: | -184.544853088 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | -0.7251 | 0.7251 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-15.3833 | -15.3833 | -20.3801 | 0.0000 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -184.544853088 | Eh |
Zero-point correction | 0.009932 | Eh |
Thermal correction to Energy | 0.012844 | Eh |
Thermal correction to Enthalpy | 0.013788 | Eh |
Thermal correction to Gibbs Free Energy | -0.011542 | Eh |
Sum of electronic and zero-point Energies | -184.534921 | Eh |
Sum of electronic and thermal Energies | -184.532010 | Eh |
Sum of electronic and thermal Enthalpies | -184.531065 | Eh |
Sum of electronic and thermal Free Energies | -184.556395 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | -0.7251 | 0.7251 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-15.3833 | -15.3833 | -20.3801 | 0.0000 | 0.0000 | 0.0000 |