GENERAL INFO

Title: /Water/adducts_water/add_ch3br ch3br-och3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32701
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6BrO
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: -168.374031243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0345 -3.9552 0.0434 14.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0614 -43.3640 -39.5715 15.6003 -0.1093 0.0282

JOB |

Energies

Energy Value Units
SCF Done: -168.374031243 Eh
Zero-point correction 0.076606 Eh
Thermal correction to Energy 0.084175 Eh
Thermal correction to Enthalpy 0.085119 Eh
Thermal correction to Gibbs Free Energy 0.042238 Eh
Sum of electronic and zero-point Energies -168.297425 Eh
Sum of electronic and thermal Energies -168.289856 Eh
Sum of electronic and thermal Enthalpies -168.288912 Eh
Sum of electronic and thermal Free Energies -168.331794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0345 -3.9552 0.0434 14.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0614 -43.3640 -39.5715 15.6003 -0.1093 0.0282

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