Title: | h2p |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97917 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Naeem, Muhammad Saad |
Formula: | C2H6O4 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -380.597827009 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.2310 | -0.0386 | -0.1074 | 0.2577 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-30.4995 | -34.7391 | -34.8045 | -0.6987 | 5.7171 | -1.2531 |
Energy | Value | Units |
---|---|---|
SCF Done: | -380.604934158 | Eh |
Zero-point correction | 0.095230 | Eh |
Thermal correction to Energy | 0.101753 | Eh |
Thermal correction to Enthalpy | 0.102697 | Eh |
Thermal correction to Gibbs Free Energy | 0.064977 | Eh |
Sum of electronic and zero-point Energies | -380.509704 | Eh |
Sum of electronic and thermal Energies | -380.503182 | Eh |
Sum of electronic and thermal Enthalpies | -380.502237 | Eh |
Sum of electronic and thermal Free Energies | -380.539957 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | -0.2736 | 0.0000 | 0.2736 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-32.4618 | -39.0641 | -33.2968 | 0.0000 | -1.1827 | -0.0000 |