Title: | 12a |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5394 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | de Orbe, M. Elena |
Formula: | C 10 H 6 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM06 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -384.247585773 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.6668 | -0.0001 | -0.0012 | 1.6668 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-37.0482 | -50.5669 | -60.2361 | -3.5528 | 0.0086 | -0.0089 |
Energy | Value | Units |
---|---|---|
SCF Done: | -384.247585773 | Eh |
Zero-point correction | 0.120548 | Eh |
Thermal correction to Energy | 0.128667 | Eh |
Thermal correction to Enthalpy | 0.129611 | Eh |
Thermal correction to Gibbs Free Energy | 0.087149 | Eh |
Sum of electronic and zero-point Energies | -384.127038 | Eh |
Sum of electronic and thermal Energies | -384.118919 | Eh |
Sum of electronic and thermal Enthalpies | -384.117974 | Eh |
Sum of electronic and thermal Free Energies | -384.160437 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.6668 | -0.0001 | -0.0012 | 1.6668 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-37.0482 | -50.5669 | -60.2361 | -3.5528 | 0.0086 | -0.0089 |