Title: | P2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 3 H 8 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB97D |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Heptane |
Eps= 1.911300 | |
Eps(inf)= 1.925989 |
Energy | Value | Units |
---|---|---|
SCF Done: | -119.054144216 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0387 | 0.0545 | 0.0000 | 0.0668 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-20.9640 | -21.0252 | -21.9321 | -0.2534 | 0.0497 | 0.0678 |
Energy | Value | Units |
---|---|---|
SCF Done: | -119.054144216 | Eh |
Zero-point correction | 0.101094 | Eh |
Thermal correction to Energy | 0.105688 | Eh |
Thermal correction to Enthalpy | 0.106632 | Eh |
Thermal correction to Gibbs Free Energy | 0.075381 | Eh |
Sum of electronic and zero-point Energies | -118.953050 | Eh |
Sum of electronic and thermal Energies | -118.948457 | Eh |
Sum of electronic and thermal Enthalpies | -118.947513 | Eh |
Sum of electronic and thermal Free Energies | -118.978763 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0325 | 0.0459 | 0.0000 | 0.0562 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-21.2589 | -21.2717 | -21.8542 | -0.1576 | 0.0414 | 0.0573 |