GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3br ch3br_c6h5_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32853
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H8Br
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

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: -284.856791505

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1019 -2.5684 1.4176 7.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8707 -68.0358 -69.2479 -10.0189 7.6978 1.4123

JOB |

Energies

Energy Value Units
SCF Done: -284.856791505
Zero-point correction 0.124198 Eh
Thermal correction to Energy 0.133693 Eh
Thermal correction to Enthalpy 0.134637 Eh
Thermal correction to Gibbs Free Energy 0.084810 Eh
Sum of electronic and zero-point Energies -284.732593 Eh
Sum of electronic and thermal Energies -284.723098 Eh
Sum of electronic and thermal Enthalpies -284.722154 Eh
Sum of electronic and thermal Free Energies -284.771982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1019 -2.5684 1.4176 7.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8707 -68.0358 -69.2479 -10.0189 7.6978 1.4123

Report data Creative Commons License
This HTML file Creative Commons License