GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3i ch3i-br_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32886
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: -64.6589426438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1850 0.0128 0.0031 13.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2556 -49.9587 -49.9590 0.0184 0.0041 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -64.6589426438 Eh
Zero-point correction 0.036670 Eh
Thermal correction to Energy 0.042478 Eh
Thermal correction to Enthalpy 0.043422 Eh
Thermal correction to Gibbs Free Energy 0.002169 Eh
Sum of electronic and zero-point Energies -64.622272 Eh
Sum of electronic and thermal Energies -64.616465 Eh
Sum of electronic and thermal Enthalpies -64.615521 Eh
Sum of electronic and thermal Free Energies -64.656773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1850 0.0128 0.0031 13.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2556 -49.9587 -49.9590 0.0184 0.0041 -0.0008

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