Title: | 000111172 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88621 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 H 9 Br 1 O 3 |
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: | -434.424764827 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.0773 | 1.4010 | -1.2878 | 4.4995 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-64.7841 | -63.5549 | -61.4201 | -5.8400 | 6.2961 | 1.0252 |
Energy | Value | Units |
---|---|---|
SCF Done: | -434.424735668 | Eh |
Zero-point correction | 0.139303 | Eh |
Thermal correction to Energy | 0.149366 | Eh |
Thermal correction to Enthalpy | 0.150310 | Eh |
Thermal correction to Gibbs Free Energy | 0.101156 | Eh |
Sum of electronic and zero-point Energies | -434.285432 | Eh |
Sum of electronic and thermal Energies | -434.275370 | Eh |
Sum of electronic and thermal Enthalpies | -434.274426 | Eh |
Sum of electronic and thermal Free Energies | -434.323580 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.0194 | 0.9314 | -1.7951 | 4.4995 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-56.8375 | -64.1362 | -60.4440 | -6.6509 | 8.1206 | 1.1643 |