Title: | /Water/TS_water ch3ash2-cn-ts_6311+Gd_ch2cl2_aq |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/32392 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | C2H5AsN |
Calculation type: | Geometry optimization TS |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2369.91349107 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.9551 | -0.4642 | 0.9297 | 3.1325 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-100.3545 | -44.3868 | -43.4514 | 10.8373 | -5.3216 | 2.4021 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2369.91349107 | Eh |
Zero-point correction | 0.055500 | Eh |
Thermal correction to Energy | 0.063292 | Eh |
Thermal correction to Enthalpy | 0.064236 | Eh |
Thermal correction to Gibbs Free Energy | 0.021700 | Eh |
Sum of electronic and zero-point Energies | -2369.857991 | Eh |
Sum of electronic and thermal Energies | -2369.850199 | Eh |
Sum of electronic and thermal Enthalpies | -2369.849255 | Eh |
Sum of electronic and thermal Free Energies | -2369.891791 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.9551 | -0.4642 | 0.9297 | 3.1325 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-100.3544 | -44.3868 | -43.4514 | 10.8373 | -5.3216 | 2.4021 |