Title: | 000055647 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/37027 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 21 H 26 N 2 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: | -1074.36956952 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4616 | -6.2257 | -2.3031 | 6.6541 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-131.1416 | -151.4321 | -151.9551 | -7.9644 | -5.0721 | 4.5956 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1074.36959726 | Eh |
Zero-point correction | 0.428482 | Eh |
Thermal correction to Energy | 0.451965 | Eh |
Thermal correction to Enthalpy | 0.452909 | Eh |
Thermal correction to Gibbs Free Energy | 0.371954 | Eh |
Sum of electronic and zero-point Energies | -1073.941116 | Eh |
Sum of electronic and thermal Energies | -1073.917632 | Eh |
Sum of electronic and thermal Enthalpies | -1073.916688 | Eh |
Sum of electronic and thermal Free Energies | -1073.997643 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.0095 | 6.2115 | -2.1598 | 6.6533 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-128.6365 | -155.7417 | -152.1879 | -2.3355 | 5.7736 | -2.9344 |