GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3br ch3br-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32863
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3BrI
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: -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: -64.6747960270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6925 0.0140 0.0053 8.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9604 -49.3500 -49.3501 0.0072 0.0018 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -64.6747960270 Eh
Zero-point correction 0.037392 Eh
Thermal correction to Energy 0.043087 Eh
Thermal correction to Enthalpy 0.044031 Eh
Thermal correction to Gibbs Free Energy 0.002515 Eh
Sum of electronic and zero-point Energies -64.637404 Eh
Sum of electronic and thermal Energies -64.631709 Eh
Sum of electronic and thermal Enthalpies -64.630765 Eh
Sum of electronic and thermal Free Energies -64.672281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6925 0.0140 0.0053 8.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9604 -49.3500 -49.3501 0.0072 0.0018 -0.0001

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