GENERAL INFO

Title: nhc_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67040
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -209.738607037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.1459 -6.5052 6.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4707 -38.0837 -47.7005 0.0361 -0.0021 0.1647

JOB |

Energies

Energy Value Units
SCF Done: -209.738607037 Eh
Zero-point correction 0.068337 Eh
Thermal correction to Energy 0.072085 Eh
Thermal correction to Enthalpy 0.073029 Eh
Thermal correction to Gibbs Free Energy 0.042105 Eh
Sum of electronic and zero-point Energies -209.670270 Eh
Sum of electronic and thermal Energies -209.666522 Eh
Sum of electronic and thermal Enthalpies -209.665578 Eh
Sum of electronic and thermal Free Energies -209.696502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.1459 -6.5052 6.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4707 -38.0837 -47.7005 0.0361 -0.0021 0.1647

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