GENERAL INFO

Title: /Water/adducts_water/add_ch3br ch3br-oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32697
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 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: -129.071295784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.4086 -1.9044 -0.0025 15.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7487 -31.8904 -33.0260 9.0753 -0.0046 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -129.071295784 Eh
Zero-point correction 0.046851 Eh
Thermal correction to Energy 0.053666 Eh
Thermal correction to Enthalpy 0.054611 Eh
Thermal correction to Gibbs Free Energy 0.014705 Eh
Sum of electronic and zero-point Energies -129.024444 Eh
Sum of electronic and thermal Energies -129.017629 Eh
Sum of electronic and thermal Enthalpies -129.016685 Eh
Sum of electronic and thermal Free Energies -129.056591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.4086 -1.9044 -0.0025 15.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7487 -31.8904 -33.0260 9.0753 -0.0046 -0.0044

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