GENERAL INFO

Title: /DCM/TS_DCM ch3nch33-seh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33230
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H13NSe
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: 0 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: -2616.57272461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7940 2.2729 -2.8712 12.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7418 -52.9399 -55.0395 4.6228 -5.9250 -0.9082

JOB |

Energies

Energy Value Units
SCF Done: -2616.57272461 Eh
Zero-point correction 0.166352 Eh
Thermal correction to Energy 0.176409 Eh
Thermal correction to Enthalpy 0.177353 Eh
Thermal correction to Gibbs Free Energy 0.130479 Eh
Sum of electronic and zero-point Energies -2616.406372 Eh
Sum of electronic and thermal Energies -2616.396315 Eh
Sum of electronic and thermal Enthalpies -2616.395371 Eh
Sum of electronic and thermal Free Energies -2616.442245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7940 2.2729 -2.8712 12.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7418 -52.9399 -55.0395 4.6228 -5.9250 -0.9082

Report data Creative Commons License
This HTML file Creative Commons License