GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nch33 ch3nch33-cl_6311+Gd_ch2cl2-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33072
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12ClN
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: -674.724146909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.2557 -0.0030 -0.0187 23.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2416 -44.1714 -44.1922 0.0104 0.0200 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -674.724146909 Eh
Zero-point correction 0.165078 Eh
Thermal correction to Energy 0.173080 Eh
Thermal correction to Enthalpy 0.174024 Eh
Thermal correction to Gibbs Free Energy 0.131400 Eh
Sum of electronic and zero-point Energies -674.559069 Eh
Sum of electronic and thermal Energies -674.551067 Eh
Sum of electronic and thermal Enthalpies -674.550123 Eh
Sum of electronic and thermal Free Energies -674.592747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.2557 -0.0030 -0.0187 23.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2416 -44.1714 -44.1922 0.0104 0.0200 -0.0015

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