Title: | 000067014 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/38945 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 3 Cl 1 O 3 |
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: | -991.655607570 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.4584 | 5.0521 | 0.0000 | 6.7380 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-81.5116 | -75.6962 | -73.7614 | 4.2212 | -0.0023 | 0.0017 |
Energy | Value | Units |
---|---|---|
SCF Done: | -991.655618315 | Eh |
Zero-point correction | 0.090044 | Eh |
Thermal correction to Energy | 0.099266 | Eh |
Thermal correction to Enthalpy | 0.100210 | Eh |
Thermal correction to Gibbs Free Energy | 0.054861 | Eh |
Sum of electronic and zero-point Energies | -991.565574 | Eh |
Sum of electronic and thermal Energies | -991.556352 | Eh |
Sum of electronic and thermal Enthalpies | -991.555408 | Eh |
Sum of electronic and thermal Free Energies | -991.600757 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.9189 | 6.0730 | 0.0000 | 6.7381 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-85.0588 | -72.7105 | -73.7616 | 0.5254 | -0.0025 | 0.0014 |