GENERAL INFO

Title: /DCM/ch3-EG_LG_DCM ch3cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32800
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3N
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: -132.803099484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1269 -0.0003 -0.0004 5.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7724 -17.6952 -17.6966 0.0018 -0.0032 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -132.803099484 Eh
Zero-point correction 0.045197 Eh
Thermal correction to Energy 0.048784 Eh
Thermal correction to Enthalpy 0.049728 Eh
Thermal correction to Gibbs Free Energy 0.021202 Eh
Sum of electronic and zero-point Energies -132.757903 Eh
Sum of electronic and thermal Energies -132.754316 Eh
Sum of electronic and thermal Enthalpies -132.753371 Eh
Sum of electronic and thermal Free Energies -132.781897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1269 -0.0003 -0.0004 5.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7724 -17.6952 -17.6966 0.0018 -0.0032 0.0001

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