GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3br ch3br-oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32862
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4BrO
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 CS NOp 2

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: -129.034115501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1090 -12.2731 0.0000 12.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8682 -81.0151 -33.7865 -8.2612 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -129.034115501 Eh
Zero-point correction 0.046661 Eh
Thermal correction to Energy 0.053470 Eh
Thermal correction to Enthalpy 0.054414 Eh
Thermal correction to Gibbs Free Energy 0.014998 Eh
Sum of electronic and zero-point Energies -128.987455 Eh
Sum of electronic and thermal Energies -128.980646 Eh
Sum of electronic and thermal Enthalpies -128.979702 Eh
Sum of electronic and thermal Free Energies -129.019118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1090 -12.2731 0.0000 12.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8682 -81.0151 -33.7865 -8.2612 0.0000 -0.0000

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