Title: | 000106181 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86487 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 3 H 4 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: | -589.878688631 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.8644 | 2.1560 | 0.0002 | 2.8504 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-44.4913 | -44.5761 | -47.7110 | -1.7583 | -0.0003 | 0.0003 |
Energy | Value | Units |
---|---|---|
SCF Done: | -589.878682634 | Eh |
Zero-point correction | 0.060099 | Eh |
Thermal correction to Energy | 0.066241 | Eh |
Thermal correction to Enthalpy | 0.067185 | Eh |
Thermal correction to Gibbs Free Energy | 0.028579 | Eh |
Sum of electronic and zero-point Energies | -589.818584 | Eh |
Sum of electronic and thermal Energies | -589.812442 | Eh |
Sum of electronic and thermal Enthalpies | -589.811498 | Eh |
Sum of electronic and thermal Free Energies | -589.850103 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.6481 | 2.3255 | 0.0002 | 2.8502 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-42.3423 | -42.9094 | -47.7111 | -3.9589 | -0.0005 | 0.0004 |