Title: | 000119362 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/90186 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 H 5 Cl 1 O 2 |
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: | -803.516459328 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.1258 | 0.9278 | 2.3181 | 4.8225 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-70.8630 | -49.3518 | -51.6811 | -0.3550 | -2.6457 | 0.2522 |
Energy | Value | Units |
---|---|---|
SCF Done: | -803.516455886 | Eh |
Zero-point correction | 0.090966 | Eh |
Thermal correction to Energy | 0.098404 | Eh |
Thermal correction to Enthalpy | 0.099348 | Eh |
Thermal correction to Gibbs Free Energy | 0.057720 | Eh |
Sum of electronic and zero-point Energies | -803.425490 | Eh |
Sum of electronic and thermal Energies | -803.418052 | Eh |
Sum of electronic and thermal Enthalpies | -803.417107 | Eh |
Sum of electronic and thermal Free Energies | -803.458736 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.9654 | -1.0644 | 2.5296 | 4.8225 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-74.9017 | -49.2593 | -51.1566 | 0.2337 | 0.4680 | -0.3582 |