GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3br ch3br-nh2_6311+Gdsp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32850
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5BrN
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -109.133310113 Eh
Zero-point correction 0.057060 Eh
Thermal correction to Energy 0.064872 Eh
Thermal correction to Enthalpy 0.065816 Eh
Thermal correction to Gibbs Free Energy 0.021869 Eh
Sum of electronic and zero-point Energies -109.076251 Eh
Sum of electronic and thermal Energies -109.068438 Eh
Sum of electronic and thermal Enthalpies -109.067494 Eh
Sum of electronic and thermal Free Energies -109.111441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9363 -0.7365 -0.1952 8.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4161 -35.4084 -34.5757 3.2389 1.1970 -2.5691

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