Title: | 000117576 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/89446 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 6 Cl 4 |
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: | -2147.92906647 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1771 | -2.9755 | -0.3729 | 3.0040 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-102.3069 | -90.9363 | -102.4655 | 1.0035 | -2.1105 | 1.4705 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2147.92912710 | Eh |
Zero-point correction | 0.117279 | Eh |
Thermal correction to Energy | 0.129237 | Eh |
Thermal correction to Enthalpy | 0.130181 | Eh |
Thermal correction to Gibbs Free Energy | 0.076756 | Eh |
Sum of electronic and zero-point Energies | -2147.811848 | Eh |
Sum of electronic and thermal Energies | -2147.799890 | Eh |
Sum of electronic and thermal Enthalpies | -2147.798946 | Eh |
Sum of electronic and thermal Free Energies | -2147.852371 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0015 | 3.0043 | -0.0085 | 3.0043 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-102.0628 | -87.6680 | -102.9409 | -0.0031 | 2.1758 | -0.0014 |