Title: | 000108829 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85731 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 H 4 Br 1 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: | -892.424743732 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7018 | 2.5217 | 0.0411 | 2.6178 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-77.8095 | -75.6237 | -80.8160 | -7.8907 | -0.3546 | 0.5118 |
Energy | Value | Units |
---|---|---|
SCF Done: | -892.424806966 | Eh |
Zero-point correction | 0.092405 | Eh |
Thermal correction to Energy | 0.102526 | Eh |
Thermal correction to Enthalpy | 0.103470 | Eh |
Thermal correction to Gibbs Free Energy | 0.054118 | Eh |
Sum of electronic and zero-point Energies | -892.332402 | Eh |
Sum of electronic and thermal Energies | -892.322281 | Eh |
Sum of electronic and thermal Enthalpies | -892.321337 | Eh |
Sum of electronic and thermal Free Energies | -892.370689 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.8966 | -2.4593 | -0.0075 | 2.6177 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-80.5465 | -73.0547 | -80.8463 | 9.4880 | 0.0585 | -0.0372 |