Title: | 000002723 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 9 Cl 1 O 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: | -844.946639115 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.2323 | -1.5776 | -0.0001 | 2.0018 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-67.4335 | -56.4798 | -69.0570 | 6.4167 | -0.0016 | -0.0015 |
Energy | Value | Units |
---|---|---|
SCF Done: | -844.946639235 | Eh |
Zero-point correction | 0.147174 | Eh |
Thermal correction to Energy | 0.157466 | Eh |
Thermal correction to Enthalpy | 0.158410 | Eh |
Thermal correction to Gibbs Free Energy | 0.111701 | Eh |
Sum of electronic and zero-point Energies | -844.799466 | Eh |
Sum of electronic and thermal Energies | -844.789173 | Eh |
Sum of electronic and thermal Enthalpies | -844.788229 | Eh |
Sum of electronic and thermal Free Energies | -844.834938 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.2500 | 1.5637 | 0.0001 | 2.0019 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-66.4998 | -56.6680 | -69.0570 | -7.0140 | 0.0016 | -0.0015 |