GENERAL INFO

Title: /DCM/ch3-EG_LG_DCM ch3br_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32804
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3Br
Calculation type: Geometry optimization Minimum
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

Full point group
Full point group C3V NOp 6

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: -53.1023992988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.5719 2.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1857 -23.1857 -18.5018 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -53.1023992988 Eh
Zero-point correction 0.037118 Eh
Thermal correction to Energy 0.040228 Eh
Thermal correction to Enthalpy 0.041172 Eh
Thermal correction to Gibbs Free Energy 0.013221 Eh
Sum of electronic and zero-point Energies -53.065281 Eh
Sum of electronic and thermal Energies -53.062171 Eh
Sum of electronic and thermal Enthalpies -53.061227 Eh
Sum of electronic and thermal Free Energies -53.089178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.5719 2.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1857 -23.1857 -18.5018 -0.0000 0.0000 0.0000

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