Title: | M5 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197471 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Yin, Fangqian |
Formula: | C17H37CrNP2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UM06L |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 4 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | MethylCycloHexane |
Eps= 2.024000 | |
Eps(inf)= 2.025214 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1494.26166949 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.1088 | -0.2800 | -0.3358 | 2.1536 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-116.9702 | -130.1413 | -149.3190 | -1.8502 | -10.3811 | -0.2904 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1494.26166950 | Eh |
Zero-point correction | 0.519167 | Eh |
Thermal correction to Energy | 0.546454 | Eh |
Thermal correction to Enthalpy | 0.547398 | Eh |
Thermal correction to Gibbs Free Energy | 0.463073 | Eh |
Sum of electronic and zero-point Energies | -1493.742502 | Eh |
Sum of electronic and thermal Energies | -1493.715215 | Eh |
Sum of electronic and thermal Enthalpies | -1493.714271 | Eh |
Sum of electronic and thermal Free Energies | -1493.798596 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.1089 | -0.2794 | -0.3345 | 2.1535 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-116.9695 | -130.1431 | -149.3196 | -1.8499 | -10.3806 | -0.2900 |