Title: | Aniline |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/192796 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Artus Suarez, Lluis |
Formula: | C6H7N |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM06 |
Temperature | 373.150 K |
Pressure | 30.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | TetraHydroFuran |
Eps= 7.425700 | |
Eps(inf)= 1.974025 |
Energy | Value | Units |
---|---|---|
SCF Done: | -287.409166788 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.7935 | -0.0003 | 1.2368 | 2.1786 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-33.5599 | -35.7134 | -47.4639 | -0.0015 | 3.6870 | 0.0014 |
Energy | Value | Units |
---|---|---|
SCF Done: | -287.409166788 | Eh |
Zero-point correction | 0.116307 | Eh |
Thermal correction to Energy | 0.125384 | Eh |
Thermal correction to Enthalpy | 0.126566 | Eh |
Thermal correction to Gibbs Free Energy | 0.081679 | Eh |
Sum of electronic and zero-point Energies | -287.292860 | Eh |
Sum of electronic and thermal Energies | -287.283783 | Eh |
Sum of electronic and thermal Enthalpies | -287.282601 | Eh |
Sum of electronic and thermal Free Energies | -287.327488 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.7935 | -0.0003 | 1.2368 | 2.1786 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-33.5599 | -35.7134 | -47.4639 | -0.0015 | 3.6870 | 0.0014 |