Title: | 000112183 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88162 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 13 H 18 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: | -655.747833229 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7316 | 2.0855 | -0.2867 | 2.2287 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-83.6043 | -85.2333 | -93.0337 | 2.7379 | -2.0123 | 2.4594 |
Energy | Value | Units |
---|---|---|
SCF Done: | -655.747846483 | Eh |
Zero-point correction | 0.280038 | Eh |
Thermal correction to Energy | 0.294544 | Eh |
Thermal correction to Enthalpy | 0.295488 | Eh |
Thermal correction to Gibbs Free Energy | 0.239583 | Eh |
Sum of electronic and zero-point Energies | -655.467808 | Eh |
Sum of electronic and thermal Energies | -655.453303 | Eh |
Sum of electronic and thermal Enthalpies | -655.452358 | Eh |
Sum of electronic and thermal Free Energies | -655.508264 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6773 | 2.0960 | 0.3383 | 2.2286 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-83.9172 | -85.0509 | -93.1906 | -2.3876 | -2.0308 | -2.2218 |