GENERAL INFO

Title: /DCM/TS_DCM ch3cn-seh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33236
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4NSe
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2535.01864616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0851 -0.7447 -0.0007 0.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9892 -39.2904 -44.0750 3.8055 -0.0117 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -2535.01864616 Eh
Zero-point correction 0.048931 Eh
Thermal correction to Energy 0.056177 Eh
Thermal correction to Enthalpy 0.057121 Eh
Thermal correction to Gibbs Free Energy 0.015930 Eh
Sum of electronic and zero-point Energies -2534.969715 Eh
Sum of electronic and thermal Energies -2534.962469 Eh
Sum of electronic and thermal Enthalpies -2534.961525 Eh
Sum of electronic and thermal Free Energies -2535.002717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0851 -0.7447 -0.0007 0.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9893 -39.2904 -44.0750 3.8055 -0.0117 -0.0039

Report data Creative Commons License
This HTML file Creative Commons License