GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cn ch3cn-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32986
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3IN
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: -144.375202779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9105 -0.0200 -0.0003 1.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9248 -43.8109 -43.8106 -0.0746 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -144.375202779 Eh
Zero-point correction 0.045376 Eh
Thermal correction to Energy 0.051620 Eh
Thermal correction to Enthalpy 0.052564 Eh
Thermal correction to Gibbs Free Energy 0.009975 Eh
Sum of electronic and zero-point Energies -144.329827 Eh
Sum of electronic and thermal Energies -144.323583 Eh
Sum of electronic and thermal Enthalpies -144.322639 Eh
Sum of electronic and thermal Free Energies -144.365228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9105 -0.0200 -0.0003 1.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9248 -43.8109 -43.8106 -0.0746 0.0002 -0.0001

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