GENERAL INFO

Title: /DCM/TS_DCM ch3br-br-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33201
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3Br2
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: -66.4305993210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0019 -0.0025 0.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7440 -44.1859 -44.1880 0.0000 -0.0000 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -66.4305993210 Eh
Zero-point correction 0.036541 Eh
Thermal correction to Energy 0.041471 Eh
Thermal correction to Enthalpy 0.042415 Eh
Thermal correction to Gibbs Free Energy 0.006064 Eh
Sum of electronic and zero-point Energies -66.394058 Eh
Sum of electronic and thermal Energies -66.389128 Eh
Sum of electronic and thermal Enthalpies -66.388184 Eh
Sum of electronic and thermal Free Energies -66.424535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0019 -0.0025 0.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7440 -44.1859 -44.1880 0.0000 -0.0000 0.0006

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