Title: | 000112386 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88083 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 24 H 24 N 3 O 2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1241.86006032 | Eh |
X | Y | Z | Total |
---|---|---|---|
25.4255 | 2.0865 | -0.2735 | 25.5124 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
65.4670 | -132.3058 | -167.2096 | 4.9068 | -2.5719 | 5.8529 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1241.86004894 | Eh |
Zero-point correction | 0.430292 | Eh |
Thermal correction to Energy | 0.455404 | Eh |
Thermal correction to Enthalpy | 0.456348 | Eh |
Thermal correction to Gibbs Free Energy | 0.374803 | Eh |
Sum of electronic and zero-point Energies | -1241.429757 | Eh |
Sum of electronic and thermal Energies | -1241.404645 | Eh |
Sum of electronic and thermal Enthalpies | -1241.403700 | Eh |
Sum of electronic and thermal Free Energies | -1241.485246 | Eh |
X | Y | Z | Total |
---|---|---|---|
-24.2841 | 1.9304 | 0.7514 | 24.3722 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
53.7457 | -131.6342 | -168.0062 | -4.1313 | -5.0032 | -1.6995 |