Title: | /DCM/adducts_DCM/add_ch3br ch3br-nhcho_6311+Gd_ch2cl2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/32858 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | C2H5BrNO |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -222.557168731 | Eh |
X | Y | Z | Total |
---|---|---|---|
13.4137 | 3.2179 | 1.3619 | 13.8613 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-110.1412 | -47.6391 | -45.2105 | -14.6765 | -4.8166 | 0.9042 |
Energy | Value | Units |
---|---|---|
SCF Done: | -222.557168731 | Eh |
Zero-point correction | 0.069859 | Eh |
Thermal correction to Energy | 0.076572 | Eh |
Thermal correction to Enthalpy | 0.077516 | Eh |
Thermal correction to Gibbs Free Energy | 0.034393 | Eh |
Sum of electronic and zero-point Energies | -222.487310 | Eh |
Sum of electronic and thermal Energies | -222.480597 | Eh |
Sum of electronic and thermal Enthalpies | -222.479653 | Eh |
Sum of electronic and thermal Free Energies | -222.522776 | Eh |
X | Y | Z | Total |
---|---|---|---|
13.4137 | 3.2179 | 1.3619 | 13.8613 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-110.1412 | -47.6391 | -45.2105 | -14.6765 | -4.8166 | 0.9042 |