GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3br ch3br-ncch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32856
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12BrN
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: 0 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: -227.635528960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8407 0.5216 0.3038 3.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3931 -49.8018 -49.7626 0.5686 0.0582 0.0177

JOB |

Energies

Energy Value Units
SCF Done: -227.635528960 Eh
Zero-point correction 0.158028 Eh
Thermal correction to Energy 0.167769 Eh
Thermal correction to Enthalpy 0.168713 Eh
Thermal correction to Gibbs Free Energy 0.119316 Eh
Sum of electronic and zero-point Energies -227.477501 Eh
Sum of electronic and thermal Energies -227.467760 Eh
Sum of electronic and thermal Enthalpies -227.466816 Eh
Sum of electronic and thermal Free Energies -227.516212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8407 0.5216 0.3038 3.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3931 -49.8018 -49.7626 0.5686 0.0582 0.0177

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