Title: | /organic 2H2O |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/898 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | H 4 O 2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB97D - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | CS | NOp | 2 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Benzene |
Eps= 2.270600 | |
Eps(inf)= 2.253301 |
Energy | Value | Units |
---|---|---|
SCF Done: | -152.749167364 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.4090 | -5.1763 | 0.0000 | 5.3647 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-8.7609 | -11.3408 | -14.1755 | -2.3532 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -152.749167364 | Eh |
Zero-point correction | 0.043829 | Eh |
Thermal correction to Energy | 0.048510 | Eh |
Thermal correction to Enthalpy | 0.049454 | Eh |
Thermal correction to Gibbs Free Energy | 0.018735 | Eh |
Sum of electronic and zero-point Energies | -152.705338 | Eh |
Sum of electronic and thermal Energies | -152.700657 | Eh |
Sum of electronic and thermal Enthalpies | -152.699713 | Eh |
Sum of electronic and thermal Free Energies | -152.730433 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.3929 | -4.2296 | 0.0000 | 4.4530 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-9.1624 | -8.7985 | -14.3803 | -3.3283 | 0.0000 | 0.0000 |