GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nch33 ch3nch33-br_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33069
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

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: -227.666740370

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.3466 -0.0003 0.0037 23.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5269 -48.2137 -48.2149 0.0058 0.0073 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -227.666740370
Zero-point correction 0.164678 Eh
Thermal correction to Energy 0.173683 Eh
Thermal correction to Enthalpy 0.174628 Eh
Thermal correction to Gibbs Free Energy 0.127634 Eh
Sum of electronic and zero-point Energies -227.502063 Eh
Sum of electronic and thermal Energies -227.493057 Eh
Sum of electronic and thermal Enthalpies -227.492113 Eh
Sum of electronic and thermal Free Energies -227.539106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.3466 -0.0003 0.0037 23.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5269 -48.2137 -48.2149 0.0058 0.0073 0.0007

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