Title: | 000068307 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/40525 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 11 N 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: | -365.698277759 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.5513 | -1.1381 | -0.4011 | 2.8223 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-55.4463 | -49.4349 | -56.9150 | 3.8971 | -0.0422 | 0.2937 |
Energy | Value | Units |
---|---|---|
SCF Done: | -365.698282043 | Eh |
Zero-point correction | 0.169141 | Eh |
Thermal correction to Energy | 0.177514 | Eh |
Thermal correction to Enthalpy | 0.178458 | Eh |
Thermal correction to Gibbs Free Energy | 0.135424 | Eh |
Sum of electronic and zero-point Energies | -365.529141 | Eh |
Sum of electronic and thermal Energies | -365.520768 | Eh |
Sum of electronic and thermal Enthalpies | -365.519824 | Eh |
Sum of electronic and thermal Free Energies | -365.562858 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.5125 | -1.2165 | -0.4160 | 2.8223 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-55.5448 | -49.8551 | -56.9012 | 4.3376 | -0.0375 | 0.2845 |