Title: | 000108351 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86051 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 15 H 26 N 4 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: | -880.127827253 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.4825 | 0.5122 | 1.5107 | 1.6665 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-108.7208 | -149.8123 | -107.4912 | -6.0068 | 4.3824 | -4.6925 |
Energy | Value | Units |
---|---|---|
SCF Done: | -880.127875825 | Eh |
Zero-point correction | 0.386234 | Eh |
Thermal correction to Energy | 0.411505 | Eh |
Thermal correction to Enthalpy | 0.412449 | Eh |
Thermal correction to Gibbs Free Energy | 0.331453 | Eh |
Sum of electronic and zero-point Energies | -879.741642 | Eh |
Sum of electronic and thermal Energies | -879.716371 | Eh |
Sum of electronic and thermal Enthalpies | -879.715427 | Eh |
Sum of electronic and thermal Free Energies | -879.796423 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6740 | 1.4815 | 0.3611 | 1.6672 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-111.9376 | -109.2704 | -145.6977 | -3.0643 | 13.6924 | -5.8808 |