GENERAL INFO

Title: NCMe
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2344
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -132.756598490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5105 0.3625 -4.1702 4.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.6320 -17.0966 -9.3680 -1.3016 14.9022 -0.7285

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Energies

Energy Value Units
SCF Done: -132.756598490 Eh
Zero-point correction 0.045639 Eh
Thermal correction to Energy 0.049218 Eh
Thermal correction to Enthalpy 0.050163 Eh
Thermal correction to Gibbs Free Energy 0.021635 Eh
Sum of electronic and zero-point Energies -132.710960 Eh
Sum of electronic and thermal Energies -132.707380 Eh
Sum of electronic and thermal Enthalpies -132.706436 Eh
Sum of electronic and thermal Free Energies -132.734964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5105 0.3625 -4.1702 4.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.6320 -17.0966 -9.3680 -1.3016 14.9022 -0.7285

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