Title: | 000111010 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88704 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 10 H 11 F 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: | -712.319517662 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.1390 | -2.6605 | -0.1791 | 4.1187 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-82.0948 | -79.4803 | -82.9756 | 11.8692 | 1.1151 | 3.9010 |
Energy | Value | Units |
---|---|---|
SCF Done: | -712.319547682 | Eh |
Zero-point correction | 0.190715 | Eh |
Thermal correction to Energy | 0.204551 | Eh |
Thermal correction to Enthalpy | 0.205495 | Eh |
Thermal correction to Gibbs Free Energy | 0.148112 | Eh |
Sum of electronic and zero-point Energies | -712.128833 | Eh |
Sum of electronic and thermal Energies | -712.114997 | Eh |
Sum of electronic and thermal Enthalpies | -712.114052 | Eh |
Sum of electronic and thermal Free Energies | -712.171435 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.3482 | -2.3978 | -0.0374 | 4.1184 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-80.7257 | -81.4414 | -83.1386 | 11.7629 | 1.2013 | 3.3532 |