Title: | 000110702 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88900 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 6 H 10 O 3 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -459.702257647 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.4492 | -3.2719 | -0.9485 | 3.4361 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-51.4071 | -51.0358 | -57.6808 | 8.5977 | 0.4065 | 1.0509 |
Energy | Value | Units |
---|---|---|
SCF Done: | -459.702268480 | Eh |
Zero-point correction | 0.152330 | Eh |
Thermal correction to Energy | 0.161896 | Eh |
Thermal correction to Enthalpy | 0.162840 | Eh |
Thermal correction to Gibbs Free Energy | 0.118097 | Eh |
Sum of electronic and zero-point Energies | -459.549939 | Eh |
Sum of electronic and thermal Energies | -459.540372 | Eh |
Sum of electronic and thermal Enthalpies | -459.539428 | Eh |
Sum of electronic and thermal Free Energies | -459.584172 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.2814 | -3.3993 | -0.4158 | 3.4361 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-50.3021 | -51.8549 | -57.9082 | 8.6535 | -0.2458 | 0.9350 |