Title: | 11-s |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/270671 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Kiriakidi, Sofia |
Formula: | C6H9Cl2MoNO3 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3PW91 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1502.32738073 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1502.32738073 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1502.3273807 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1502.32738073 | Eh |
Zero-point correction | 0.154828 | Eh |
Thermal correction to Energy | 0.170692 | Eh |
Thermal correction to Enthalpy | 0.171636 | Eh |
Thermal correction to Gibbs Free Energy | 0.108756 | Eh |
Sum of electronic and zero-point Energies | -1502.172553 | Eh |
Sum of electronic and thermal Energies | -1502.156688 | Eh |
Sum of electronic and thermal Enthalpies | -1502.155744 | Eh |
Sum of electronic and thermal Free Energies | -1502.218625 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1502.32738073 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1502.3273807 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.3698 | -0.5500 | -2.3290 | 2.7574 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-100.5841 | -111.1121 | -94.8253 | 0.8147 | 12.2502 | 1.5055 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1502.32738073 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1502.3273807 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.3698 | -0.5500 | -2.3290 | 2.7574 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-100.5841 | -111.1121 | -94.8253 | 0.8147 | 12.2502 | 1.5055 |