GENERAL INFO

Title: nhc_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66933
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H4N
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

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: -209.731250060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.1432 -6.7275 6.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9076 -38.1066 -48.6971 0.0288 -0.0020 0.1698

JOB |

Energies

Energy Value Units
SCF Done: -209.731250060 Eh
Zero-point correction 0.068091 Eh
Thermal correction to Energy 0.071854 Eh
Thermal correction to Enthalpy 0.072798 Eh
Thermal correction to Gibbs Free Energy 0.041855 Eh
Sum of electronic and zero-point Energies -209.663159 Eh
Sum of electronic and thermal Energies -209.659396 Eh
Sum of electronic and thermal Enthalpies -209.658452 Eh
Sum of electronic and thermal Free Energies -209.689395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.1432 -6.7276 6.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9076 -38.1066 -48.6971 0.0288 -0.0020 0.1698

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