GENERAL INFO

Title: /DCM/TS_DCM ch3seh-br-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33235
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4BrSe
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

Full point group
Full point group C1 NOp 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: -2455.37986502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2193 0.6490 -0.0001 1.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4774 -44.9516 -49.9698 -2.0975 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2455.37986502 Eh
Zero-point correction 0.042492 Eh
Thermal correction to Energy 0.048685 Eh
Thermal correction to Enthalpy 0.049629 Eh
Thermal correction to Gibbs Free Energy 0.009929 Eh
Sum of electronic and zero-point Energies -2455.337373 Eh
Sum of electronic and thermal Energies -2455.331180 Eh
Sum of electronic and thermal Enthalpies -2455.330236 Eh
Sum of electronic and thermal Free Energies -2455.369936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2193 0.6490 -0.0001 1.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4774 -44.9516 -49.9698 -2.0975 -0.0001 0.0000

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