Title: | 000107387 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85066 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 13 H 21 N 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: | -616.427570791 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0361 | -0.5743 | 0.0718 | 0.5799 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
15.2502 | -74.6971 | -90.6766 | 0.4490 | 0.0365 | -0.8175 |
Energy | Value | Units |
---|---|---|
SCF Done: | -616.427570991 | Eh |
Zero-point correction | 0.320167 | Eh |
Thermal correction to Energy | 0.335275 | Eh |
Thermal correction to Enthalpy | 0.336219 | Eh |
Thermal correction to Gibbs Free Energy | 0.276283 | Eh |
Sum of electronic and zero-point Energies | -616.107404 | Eh |
Sum of electronic and thermal Energies | -616.092296 | Eh |
Sum of electronic and thermal Enthalpies | -616.091352 | Eh |
Sum of electronic and thermal Free Energies | -616.151288 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0005 | -0.7288 | -0.0492 | 0.7305 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
15.2521 | -74.6512 | -90.6833 | -0.0013 | 0.0314 | 0.7541 |