Title: | G32_G89_charge0_mult3 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193455 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mates Torres, Eric |
Formula: | C 46 H 18 N 2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 3 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1872.77298417 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0002 | -0.0006 | 0.0004 | 0.0007 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-160.5959 | -220.1535 | -279.7048 | 57.4185 | -0.0012 | -0.0008 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1872.77298417 | Eh |
Zero-point correction | 0.498383 | Eh |
Thermal correction to Energy | 0.525934 | Eh |
Thermal correction to Enthalpy | 0.526879 | Eh |
Thermal correction to Gibbs Free Energy | 0.443279 | Eh |
Sum of electronic and zero-point Energies | -1872.274601 | Eh |
Sum of electronic and thermal Energies | -1872.247050 | Eh |
Sum of electronic and thermal Enthalpies | -1872.246106 | Eh |
Sum of electronic and thermal Free Energies | -1872.329705 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0002 | -0.0006 | 0.0004 | 0.0007 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-160.5959 | -220.1535 | -279.7048 | 57.4185 | -0.0012 | -0.0008 |