Title: | hydroxylamine-complexed |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291946 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Kiriakidi, Sofia |
Formula: | C6H7Cl2MoNO3 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3PW91 |
Temperature | 298.150 298.150 K |
Pressure | 1.00000 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1501.13456598 | Eh |
Zero-point correction | 0.132944 | Eh |
Thermal correction to Energy | 0.147286 | Eh |
Thermal correction to Enthalpy | 0.148230 | Eh |
Thermal correction to Gibbs Free Energy | 0.089019 | Eh |
Sum of electronic and zero-point Energies | -1501.001622 | Eh |
Sum of electronic and thermal Energies | -1500.987280 | Eh |
Sum of electronic and thermal Enthalpies | -1500.986336 | Eh |
Sum of electronic and thermal Free Energies | -1501.045547 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1501.13456598 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1501.134566 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1501.13456598 | Eh |
Zero-point correction | 0.132944 | Eh |
Thermal correction to Energy | 0.147286 | Eh |
Thermal correction to Enthalpy | 0.148230 | Eh |
Thermal correction to Gibbs Free Energy | 0.089019 | Eh |
Sum of electronic and zero-point Energies | -1501.001622 | Eh |
Sum of electronic and thermal Energies | -1500.987280 | Eh |
Sum of electronic and thermal Enthalpies | -1500.986336 | Eh |
Sum of electronic and thermal Free Energies | -1501.045547 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1501.13456598 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1501.134566 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.8979 | -1.5512 | -1.4406 | 2.8431 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-109.0163 | -106.1199 | -101.1183 | -3.1073 | -5.1416 | -2.1094 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1501.13456598 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1501.134566 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.8978 | -1.5512 | -1.4406 | 2.8431 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-109.0162 | -106.1199 | -101.1183 | -3.1073 | -5.1416 | -2.1094 |