GENERAL INFO

Title: /DCM/TS_DCM ch3c6h5-seh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33231
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H9Se
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: -2673.80667535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6803 0.4381 -0.2233 6.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2458 -62.5085 -73.5490 1.5229 0.1308 -0.4028

JOB |

Energies

Energy Value Units
SCF Done: -2673.80667535 Eh
Zero-point correction 0.129610 Eh
Thermal correction to Energy 0.139431 Eh
Thermal correction to Enthalpy 0.140376 Eh
Thermal correction to Gibbs Free Energy 0.090504 Eh
Sum of electronic and zero-point Energies -2673.677065 Eh
Sum of electronic and thermal Energies -2673.667244 Eh
Sum of electronic and thermal Enthalpies -2673.666300 Eh
Sum of electronic and thermal Free Energies -2673.716172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6803 0.4381 -0.2233 6.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2458 -62.5085 -73.5490 1.5229 0.1308 -0.4028

Report data Creative Commons License
This HTML file Creative Commons License