Title: | b-P-4+_Frequency_Calculation |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/216 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Serapian, Stefano |
Formula: | C 16 H 28 Ir 1 O 2 |
Calculation type: | Single point Structure |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -880.739811516 | Eh |
Zero-point correction | 0.409721 | Eh |
Thermal correction to Energy | 0.430322 | Eh |
Thermal correction to Enthalpy | 0.431266 | Eh |
Thermal correction to Gibbs Free Energy | 0.359328 | Eh |
Sum of electronic and zero-point Energies | -880.330090 | Eh |
Sum of electronic and thermal Energies | -880.309490 | Eh |
Sum of electronic and thermal Enthalpies | -880.308546 | Eh |
Sum of electronic and thermal Free Energies | -880.380484 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.1986 | 12.2152 | -9.2047 | 15.6259 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-117.6615 | -72.2817 | -82.4119 | -14.4009 | 3.6407 | -22.2984 |