Title: | 000059933 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/37442 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 15 H 21 Cl 1 N 2 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: | -1227.84483986 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.0371 | -2.7989 | -0.8881 | 3.5739 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-124.0917 | -120.2808 | -116.2094 | -5.3260 | -8.3255 | -0.2000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1227.84477012 | Eh |
Zero-point correction | 0.332142 | Eh |
Thermal correction to Energy | 0.352538 | Eh |
Thermal correction to Enthalpy | 0.353482 | Eh |
Thermal correction to Gibbs Free Energy | 0.281546 | Eh |
Sum of electronic and zero-point Energies | -1227.512628 | Eh |
Sum of electronic and thermal Energies | -1227.492232 | Eh |
Sum of electronic and thermal Enthalpies | -1227.491288 | Eh |
Sum of electronic and thermal Free Energies | -1227.563224 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.8403 | 2.8703 | -1.0712 | 3.5739 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-124.5783 | -119.9956 | -115.9279 | -5.0493 | 8.2825 | 0.0789 |