Title: | 9 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/2310 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Kuniyil, Rositha |
Formula: | C 8 H 8 O 3 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB97D - 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 | n,n-DiMethylFormamide |
Eps= 37.219000 | |
Eps(inf)= 2.046330 |
Energy | Value | Units |
---|---|---|
SCF Done: | -535.011457646 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.1203 | -4.4642 | 2.3510 | 5.1683 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-44.6513 | -103.8207 | -68.6721 | -18.6364 | 4.9093 | 22.8523 |
Energy | Value | Units |
---|---|---|
SCF Done: | -535.011457646 | Eh |
Zero-point correction | 0.144000 | Eh |
Thermal correction to Energy | 0.153792 | Eh |
Thermal correction to Enthalpy | 0.154736 | Eh |
Thermal correction to Gibbs Free Energy | 0.107920 | Eh |
Sum of electronic and zero-point Energies | -534.867458 | Eh |
Sum of electronic and thermal Energies | -534.857666 | Eh |
Sum of electronic and thermal Enthalpies | -534.856721 | Eh |
Sum of electronic and thermal Free Energies | -534.903538 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.1203 | -4.4642 | 2.3510 | 5.1683 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-44.6513 | -103.8207 | -68.6721 | -18.6364 | 4.9093 | 22.8523 |