Title: | 000109387 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85364 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 15 H 24 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: | -660.284047869 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.5413 | -0.7175 | 2.7480 | 3.2314 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.2888 | -98.7442 | -102.5214 | 2.9152 | -9.7211 | 1.2229 |
Energy | Value | Units |
---|---|---|
SCF Done: | -660.284018825 | Eh |
Zero-point correction | 0.349901 | Eh |
Thermal correction to Energy | 0.368652 | Eh |
Thermal correction to Enthalpy | 0.369596 | Eh |
Thermal correction to Gibbs Free Energy | 0.302974 | Eh |
Sum of electronic and zero-point Energies | -659.934118 | Eh |
Sum of electronic and thermal Energies | -659.915367 | Eh |
Sum of electronic and thermal Enthalpies | -659.914423 | Eh |
Sum of electronic and thermal Free Energies | -659.981045 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.5495 | 0.9544 | -2.6696 | 3.2309 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.2094 | -98.9693 | -102.3129 | -3.5121 | 9.4297 | 1.5060 |