GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cn ch3cn_cl_6311+Gd-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32984
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3ClN
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: -593.205726322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4001 0.3945 0.0039 8.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7372 -34.9081 -34.9012 0.5560 0.0067 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -593.205726322 Eh
Zero-point correction 0.045573 Eh
Thermal correction to Energy 0.051665 Eh
Thermal correction to Enthalpy 0.052610 Eh
Thermal correction to Gibbs Free Energy 0.013594 Eh
Sum of electronic and zero-point Energies -593.160153 Eh
Sum of electronic and thermal Energies -593.154061 Eh
Sum of electronic and thermal Enthalpies -593.153117 Eh
Sum of electronic and thermal Free Energies -593.192132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4001 0.3945 0.0039 8.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7372 -34.9081 -34.9012 0.5560 0.0067 0.0007

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