Title: | P12_P109_charge0_mult5 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193462 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mates Torres, Eric |
Formula: | C 46 H 16 N 2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 5 |
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: | -1871.57920601 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0007 | -0.0001 | 0.0000 | 0.0007 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-286.6865 | -191.0771 | -275.1745 | 32.0488 | -0.0003 | -0.0005 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1871.57920601 | Eh |
Zero-point correction | 0.471136 | Eh |
Thermal correction to Energy | 0.498545 | Eh |
Thermal correction to Enthalpy | 0.499490 | Eh |
Thermal correction to Gibbs Free Energy | 0.415864 | Eh |
Sum of electronic and zero-point Energies | -1871.108070 | Eh |
Sum of electronic and thermal Energies | -1871.080661 | Eh |
Sum of electronic and thermal Enthalpies | -1871.079716 | Eh |
Sum of electronic and thermal Free Energies | -1871.163342 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0007 | -0.0001 | 0.0000 | 0.0007 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-286.6864 | -191.0771 | -275.1745 | 32.0488 | -0.0003 | -0.0005 |