Title: | 000118762 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/90255 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 21 H 27 N 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: | -945.113800091 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.5076 | -0.0628 | -0.1597 | 1.5174 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-103.8236 | -139.5013 | -134.7789 | -6.6422 | 6.7874 | -6.7285 |
Energy | Value | Units |
---|---|---|
SCF Done: | -945.113767883 | Eh |
Zero-point correction | 0.424967 | Eh |
Thermal correction to Energy | 0.449089 | Eh |
Thermal correction to Enthalpy | 0.450034 | Eh |
Thermal correction to Gibbs Free Energy | 0.366875 | Eh |
Sum of electronic and zero-point Energies | -944.688801 | Eh |
Sum of electronic and thermal Energies | -944.664678 | Eh |
Sum of electronic and thermal Enthalpies | -944.663734 | Eh |
Sum of electronic and thermal Free Energies | -944.746893 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.5073 | -0.0069 | -0.1734 | 1.5172 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-103.4150 | -132.5055 | -142.0595 | -8.8200 | -2.4127 | 5.1684 |