Title: | 000066083 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/39672 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 6 H 10 O 1 |
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: | -309.368948340 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.2550 | 1.6357 | 0.6980 | 1.7966 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-34.5280 | -47.8037 | -40.0225 | -4.9292 | -2.3440 | -1.3810 |
Energy | Value | Units |
---|---|---|
SCF Done: | -309.368945398 | Eh |
Zero-point correction | 0.143581 | Eh |
Thermal correction to Energy | 0.151859 | Eh |
Thermal correction to Enthalpy | 0.152803 | Eh |
Thermal correction to Gibbs Free Energy | 0.110445 | Eh |
Sum of electronic and zero-point Energies | -309.225364 | Eh |
Sum of electronic and thermal Energies | -309.217086 | Eh |
Sum of electronic and thermal Enthalpies | -309.216142 | Eh |
Sum of electronic and thermal Free Energies | -309.258500 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.2746 | -1.6214 | -0.7233 | 1.7966 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-34.4302 | -47.5640 | -40.1170 | 4.7222 | 2.3334 | -1.5180 |