GENERAL INFO

Title: /Water/adducts_water/add_ch3br ch3br-br_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32706
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3Br2
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: -66.4477485703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2655 -0.0040 -0.0013 10.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2319 -44.4973 -44.4977 -0.0001 -0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -66.4477485703 Eh
Zero-point correction 0.037319 Eh
Thermal correction to Energy 0.043006 Eh
Thermal correction to Enthalpy 0.043950 Eh
Thermal correction to Gibbs Free Energy 0.003832 Eh
Sum of electronic and zero-point Energies -66.410429 Eh
Sum of electronic and thermal Energies -66.404742 Eh
Sum of electronic and thermal Enthalpies -66.403798 Eh
Sum of electronic and thermal Free Energies -66.443917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2655 -0.0040 -0.0013 10.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2319 -44.4973 -44.4977 -0.0001 -0.0003 0.0004

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