Title: | 000109453 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85317 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 12 H 22 Br 1 Cl 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: | -943.147468393 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.2835 | 0.3405 | 1.0877 | 1.1745 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-99.1978 | -112.8923 | -105.4540 | -4.5810 | 3.0643 | 1.0331 |
Energy | Value | Units |
---|---|---|
SCF Done: | -943.147456314 | Eh |
Zero-point correction | 0.311795 | Eh |
Thermal correction to Energy | 0.330205 | Eh |
Thermal correction to Enthalpy | 0.331149 | Eh |
Thermal correction to Gibbs Free Energy | 0.261374 | Eh |
Sum of electronic and zero-point Energies | -942.835661 | Eh |
Sum of electronic and thermal Energies | -942.817251 | Eh |
Sum of electronic and thermal Enthalpies | -942.816307 | Eh |
Sum of electronic and thermal Free Energies | -942.886082 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.2695 | -0.1215 | 1.1367 | 1.1745 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-101.1554 | -111.5665 | -104.8226 | -6.8028 | -1.8380 | 1.1335 |