GENERAL INFO

Title: GEOM14_Acetonitrile
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5285
Program: Gaussian 16 ES64L-G16RevA.03
Author: montilla, marc
Formula: C2H3N
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3(BJ)
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 UFF
Solvent 2,2,2-TriFluoroEthanol
Eps= 26.726000
Eps(inf)= 1.665906

JOB |

Energies

Energy Value Units
SCF Done: -132.663115605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5472 -0.0000 0.0003 4.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5448 -17.2564 -17.2565 -0.0001 0.0005 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -132.663115605 Eh
Zero-point correction 0.043716 Eh
Thermal correction to Energy 0.047360 Eh
Thermal correction to Enthalpy 0.048305 Eh
Thermal correction to Gibbs Free Energy 0.019658 Eh
Sum of electronic and zero-point Energies -132.619399 Eh
Sum of electronic and thermal Energies -132.615755 Eh
Sum of electronic and thermal Enthalpies -132.614811 Eh
Sum of electronic and thermal Free Energies -132.643457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5472 -0.0000 0.0003 4.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5448 -17.2564 -17.2565 -0.0001 0.0005 -0.0000

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