Title: | 000116775 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/89803 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 10 H 13 Br 1 O 2 |
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: | -551.958082987 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.9795 | -1.2316 | 0.8013 | 2.4652 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.4305 | -77.8852 | -89.6285 | 8.5234 | -1.0397 | 0.8087 |
Energy | Value | Units |
---|---|---|
SCF Done: | -551.958057029 | Eh |
Zero-point correction | 0.205537 | Eh |
Thermal correction to Energy | 0.220422 | Eh |
Thermal correction to Enthalpy | 0.221366 | Eh |
Thermal correction to Gibbs Free Energy | 0.161374 | Eh |
Sum of electronic and zero-point Energies | -551.752520 | Eh |
Sum of electronic and thermal Energies | -551.737635 | Eh |
Sum of electronic and thermal Enthalpies | -551.736691 | Eh |
Sum of electronic and thermal Free Energies | -551.796683 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.9079 | -1.2784 | 0.8966 | 2.4654 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-92.5919 | -77.6283 | -89.6453 | 9.0779 | -1.4848 | 0.4848 |