GENERAL INFO

Title: /Water/adducts_water/add_ch3i ch3i-br_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32689
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: -64.6627391421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3596 0.0134 -0.0031 13.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2856 -49.9425 -49.9425 0.0208 -0.0030 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -64.6627391421 Eh
Zero-point correction 0.036664 Eh
Thermal correction to Energy 0.042463 Eh
Thermal correction to Enthalpy 0.043407 Eh
Thermal correction to Gibbs Free Energy 0.002253 Eh
Sum of electronic and zero-point Energies -64.626075 Eh
Sum of electronic and thermal Energies -64.620276 Eh
Sum of electronic and thermal Enthalpies -64.619332 Eh
Sum of electronic and thermal Free Energies -64.660486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3596 0.0134 -0.0031 13.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2856 -49.9425 -49.9425 0.0208 -0.0030 0.0000

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