Title: | 1 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5589 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fernández, Víctor |
Formula: | C 8 H 9 N 1 O 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Methanol |
Eps= 32.613000 | |
Eps(inf)= 1.765709 |
Energy | Value | Units |
---|---|---|
SCF Done: | -440.126977109 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.2143 | -3.6923 | 0.9899 | 8.1645 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-48.7686 | -49.3074 | -42.7377 | -13.1076 | 6.2699 | -7.4310 |
Energy | Value | Units |
---|---|---|
SCF Done: | -440.126977109 | Eh |
Zero-point correction | 0.156841 | Eh |
Thermal correction to Energy | 0.165628 | Eh |
Thermal correction to Enthalpy | 0.166572 | Eh |
Thermal correction to Gibbs Free Energy | 0.122496 | Eh |
Sum of electronic and zero-point Energies | -439.970136 | Eh |
Sum of electronic and thermal Energies | -439.961349 | Eh |
Sum of electronic and thermal Enthalpies | -439.960405 | Eh |
Sum of electronic and thermal Free Energies | -440.004481 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.1821 | -3.6823 | 0.8287 | 8.1135 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-48.4710 | -49.2504 | -43.7204 | -12.9956 | 6.3915 | -7.0089 |