Title: | 000109681 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85175 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 18 H 19 Cl 3 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: | -2226.53403189 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.2993 | -1.5967 | -0.6067 | 2.8643 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-166.0505 | -157.4029 | -143.6083 | 1.1966 | -6.0250 | -1.9270 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2226.53402110 | Eh |
Zero-point correction | 0.324898 | Eh |
Thermal correction to Energy | 0.347807 | Eh |
Thermal correction to Enthalpy | 0.348751 | Eh |
Thermal correction to Gibbs Free Energy | 0.268402 | Eh |
Sum of electronic and zero-point Energies | -2226.209123 | Eh |
Sum of electronic and thermal Energies | -2226.186214 | Eh |
Sum of electronic and thermal Enthalpies | -2226.185270 | Eh |
Sum of electronic and thermal Free Energies | -2226.265619 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.7169 | 0.5326 | 0.7365 | 2.8649 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-159.1316 | -160.6103 | -143.4271 | 4.0829 | -2.2997 | 5.4269 |