Title: | 000066304 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/39534 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 11 O 1 P 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: | -727.306759403 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.8831 | 4.4809 | 0.2061 | 4.8648 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-64.0175 | -69.2456 | -68.4679 | 11.8690 | 0.5814 | 0.0581 |
Energy | Value | Units |
---|---|---|
SCF Done: | -727.306756671 | Eh |
Zero-point correction | 0.167574 | Eh |
Thermal correction to Energy | 0.178691 | Eh |
Thermal correction to Enthalpy | 0.179635 | Eh |
Thermal correction to Gibbs Free Energy | 0.130490 | Eh |
Sum of electronic and zero-point Energies | -727.139183 | Eh |
Sum of electronic and thermal Energies | -727.128066 | Eh |
Sum of electronic and thermal Enthalpies | -727.127122 | Eh |
Sum of electronic and thermal Free Energies | -727.176267 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.8667 | -4.4925 | 0.0045 | 4.8649 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-62.7710 | -69.4157 | -68.4756 | -10.4879 | -0.0030 | 0.0083 |