Title: | /Scaling_factors N2_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/308438 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Nicolaou, Michael |
Formula: | N2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM06L |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | D*H | NOp | 8 |
Energy | Value | Units |
---|---|---|
SCF Done: | -109.545727596 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0000 | -0.0000 | -0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-10.1538 | -10.1538 | -11.7178 | 0.0000 | 0.0000 | -0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -109.545727596 | Eh |
Zero-point correction | 0.005459 | Eh |
Thermal correction to Energy | 0.007820 | Eh |
Thermal correction to Enthalpy | 0.008764 | Eh |
Thermal correction to Gibbs Free Energy | -0.012976 | Eh |
Sum of electronic and zero-point Energies | -109.540268 | Eh |
Sum of electronic and thermal Energies | -109.537908 | Eh |
Sum of electronic and thermal Enthalpies | -109.536964 | Eh |
Sum of electronic and thermal Free Energies | -109.558703 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-10.1538 | -10.1538 | -11.7178 | 0.0000 | 0.0000 | -0.0000 |