Title: | G32_G89_VAC |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193301 |
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: | 1 2 |
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: | -1872.68726082 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0000 | -0.0000 | 0.0004 | 0.0004 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-83.8621 | -157.8953 | -275.1717 | 50.0547 | 0.0014 | 0.0012 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1872.68726082 | Eh |
Zero-point correction | 0.501509 | Eh |
Thermal correction to Energy | 0.528749 | Eh |
Thermal correction to Enthalpy | 0.529694 | Eh |
Thermal correction to Gibbs Free Energy | 0.446939 | Eh |
Sum of electronic and zero-point Energies | -1872.185752 | Eh |
Sum of electronic and thermal Energies | -1872.158511 | Eh |
Sum of electronic and thermal Enthalpies | -1872.157567 | Eh |
Sum of electronic and thermal Free Energies | -1872.240321 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0000 | -0.0000 | 0.0004 | 0.0004 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-83.8621 | -157.8953 | -275.1717 | 50.0547 | 0.0014 | 0.0012 |