GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cl ch3cl-ncch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32840
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12ClN
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - 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: -674.687581147 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9038 0.5824 0.4266 3.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2114 -46.8672 -46.7886 0.8398 0.4538 -0.0358

JOB |

Energies

Energy Value Units
SCF Done: -674.687581147 Eh
Zero-point correction 0.158590 Eh
Thermal correction to Energy 0.168258 Eh
Thermal correction to Enthalpy 0.169202 Eh
Thermal correction to Gibbs Free Energy 0.120678 Eh
Sum of electronic and zero-point Energies -674.528991 Eh
Sum of electronic and thermal Energies -674.519323 Eh
Sum of electronic and thermal Enthalpies -674.518379 Eh
Sum of electronic and thermal Free Energies -674.566903 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9038 0.5824 0.4266 3.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2114 -46.8672 -46.7886 0.8398 0.4538 -0.0358

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