GENERAL INFO

Title: /Water/adducts_water/add_ch3br ch3br-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32702
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -64.6804865772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8536 0.0119 0.0101 8.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6874 -49.1816 -49.1817 0.0044 0.0069 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -64.6804865772 Eh
Zero-point correction 0.037352 Eh
Thermal correction to Energy 0.043096 Eh
Thermal correction to Enthalpy 0.044040 Eh
Thermal correction to Gibbs Free Energy 0.002341 Eh
Sum of electronic and zero-point Energies -64.643135 Eh
Sum of electronic and thermal Energies -64.637391 Eh
Sum of electronic and thermal Enthalpies -64.636447 Eh
Sum of electronic and thermal Free Energies -64.678145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8536 0.0119 0.0101 8.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6874 -49.1816 -49.1817 0.0044 0.0069 -0.0005

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