Title: | 000068182 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/40583 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 4 H 7 F 3 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: | -530.828577516 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.3129 | -0.1052 | -1.4860 | 4.5629 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-42.0124 | -46.4427 | -49.4081 | 0.0069 | -0.8873 | -0.1895 |
Energy | Value | Units |
---|---|---|
SCF Done: | -530.828570997 | Eh |
Zero-point correction | 0.108142 | Eh |
Thermal correction to Energy | 0.117579 | Eh |
Thermal correction to Enthalpy | 0.118523 | Eh |
Thermal correction to Gibbs Free Energy | 0.074134 | Eh |
Sum of electronic and zero-point Energies | -530.720429 | Eh |
Sum of electronic and thermal Energies | -530.710992 | Eh |
Sum of electronic and thermal Enthalpies | -530.710048 | Eh |
Sum of electronic and thermal Free Energies | -530.754437 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.3418 | -0.0161 | 1.4029 | 4.5629 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-42.3022 | -46.4309 | -49.4092 | -0.0512 | -1.1166 | 0.0234 |