Title: | 000112221 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88144 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 10 H 18 |
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: | -391.258432936 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0197 | -0.1341 | 0.0197 | 0.1370 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-61.6533 | -66.4535 | -61.0493 | 0.5798 | 0.0383 | -0.4690 |
Energy | Value | Units |
---|---|---|
SCF Done: | -391.258412263 | Eh |
Zero-point correction | 0.250461 | Eh |
Thermal correction to Energy | 0.263608 | Eh |
Thermal correction to Enthalpy | 0.264552 | Eh |
Thermal correction to Gibbs Free Energy | 0.209134 | Eh |
Sum of electronic and zero-point Energies | -391.007952 | Eh |
Sum of electronic and thermal Energies | -390.994804 | Eh |
Sum of electronic and thermal Enthalpies | -390.993860 | Eh |
Sum of electronic and thermal Free Energies | -391.049279 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0165 | 0.1346 | 0.0210 | 0.1372 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-61.6320 | -66.5091 | -61.0417 | 0.4813 | -0.0177 | 0.4221 |