Title: | 000117780 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/90392 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 2 H 5 Cl 2 O 1 P 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1415.35796523 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.6477 | 0.7731 | -3.3346 | 3.7990 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-65.4830 | -52.9376 | -62.8851 | -3.7613 | 0.9669 | -3.4586 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1415.35795874 | Eh |
Zero-point correction | 0.070943 | Eh |
Thermal correction to Energy | 0.079494 | Eh |
Thermal correction to Enthalpy | 0.080438 | Eh |
Thermal correction to Gibbs Free Energy | 0.036412 | Eh |
Sum of electronic and zero-point Energies | -1415.287016 | Eh |
Sum of electronic and thermal Energies | -1415.278465 | Eh |
Sum of electronic and thermal Enthalpies | -1415.277521 | Eh |
Sum of electronic and thermal Free Energies | -1415.321547 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.5265 | -0.6897 | 3.4097 | 3.7990 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-66.0341 | -56.3317 | -59.7651 | 1.9186 | 1.8829 | 6.7768 |