GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cn ch3cn-br_6311+Gd-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32981
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3BrN
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -146.147918771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5669 -0.0708 -0.0026 3.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4573 -38.9986 -38.9982 -0.2009 -0.0069 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -146.147918771 Eh
Zero-point correction 0.045189 Eh
Thermal correction to Energy 0.049618 Eh
Thermal correction to Enthalpy 0.050562 Eh
Thermal correction to Gibbs Free Energy 0.015766 Eh
Sum of electronic and zero-point Energies -146.102729 Eh
Sum of electronic and thermal Energies -146.098301 Eh
Sum of electronic and thermal Enthalpies -146.097356 Eh
Sum of electronic and thermal Free Energies -146.132152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5669 -0.0708 -0.0026 3.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4573 -38.9986 -38.9982 -0.2009 -0.0069 -0.0003

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