Title: | /M062X_BS1_optimized_structures ga_m062x_dmad |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194276 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | G. Algarra, Andrés |
Formula: | C6H6O4 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM062X |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -532.859368161 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0002 | -2.4060 | -0.0047 | 2.4060 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-35.4385 | -58.3991 | -59.9354 | 0.0175 | -8.2866 | 0.0028 |
Energy | Value | Units |
---|---|---|
SCF Done: | -532.859368161 | Eh |
Zero-point correction | 0.117309 | Eh |
Thermal correction to Energy | 0.128108 | Eh |
Thermal correction to Enthalpy | 0.129052 | Eh |
Thermal correction to Gibbs Free Energy | 0.078805 | Eh |
Sum of electronic and zero-point Energies | -532.742059 | Eh |
Sum of electronic and thermal Energies | -532.731260 | Eh |
Sum of electronic and thermal Enthalpies | -532.730316 | Eh |
Sum of electronic and thermal Free Energies | -532.780564 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0002 | -2.4060 | -0.0047 | 2.4060 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-35.4385 | -58.3991 | -59.9354 | 0.0175 | -8.2866 | 0.0028 |