Title: | 000186797 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/135200 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C7H3Cl4NO2 |
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: | -2312.94929066 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.6983 | -1.6105 | -0.0054 | 2.3405 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-118.5685 | -101.4689 | -109.6604 | 2.3086 | 0.0285 | -1.7499 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2312.94929167 | Eh |
Zero-point correction | 0.088285 | Eh |
Thermal correction to Energy | 0.102445 | Eh |
Thermal correction to Enthalpy | 0.103389 | Eh |
Thermal correction to Gibbs Free Energy | 0.044938 | Eh |
Sum of electronic and zero-point Energies | -2312.861007 | Eh |
Sum of electronic and thermal Energies | -2312.846847 | Eh |
Sum of electronic and thermal Enthalpies | -2312.845903 | Eh |
Sum of electronic and thermal Free Energies | -2312.904354 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.0362 | -1.1536 | -0.0203 | 2.3404 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-120.1238 | -100.6831 | -109.7437 | -2.0766 | 0.3792 | -1.5002 |