Title: | 000112105 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88195 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 4 H 4 Cl 1 N 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: | -669.223953354 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.3435 | 1.1328 | 0.0001 | 2.6030 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-53.9297 | -37.3855 | -42.5347 | -1.6541 | 0.0004 | 0.0001 |
Energy | Value | Units |
---|---|---|
SCF Done: | -669.223939855 | Eh |
Zero-point correction | 0.068244 | Eh |
Thermal correction to Energy | 0.074949 | Eh |
Thermal correction to Enthalpy | 0.075893 | Eh |
Thermal correction to Gibbs Free Energy | 0.037066 | Eh |
Sum of electronic and zero-point Energies | -669.155696 | Eh |
Sum of electronic and thermal Energies | -669.148991 | Eh |
Sum of electronic and thermal Enthalpies | -669.148047 | Eh |
Sum of electronic and thermal Free Energies | -669.186874 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.2163 | 1.3653 | 0.0001 | 2.6031 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-55.9887 | -37.9425 | -42.5349 | -4.1261 | 0.0005 | 0.0002 |