GENERAL INFO

Title: mecn_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97329
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C2H3N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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 UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -132.773559921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1114 0.7722 4.4513 4.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.6312 -0.1910 109.7772 3.2985 13.5146 60.1211

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Energies

Energy Value Units
SCF Done: -132.773559921 Eh
Zero-point correction 0.044996 Eh
Thermal correction to Energy 0.048587 Eh
Thermal correction to Enthalpy 0.049531 Eh
Thermal correction to Gibbs Free Energy 0.020986 Eh
Sum of electronic and zero-point Energies -132.728564 Eh
Sum of electronic and thermal Energies -132.724973 Eh
Sum of electronic and thermal Enthalpies -132.724029 Eh
Sum of electronic and thermal Free Energies -132.752574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1114 0.7722 4.4513 4.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.6312 -0.1910 109.7772 3.2985 13.5146 60.1211

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