GENERAL INFO

Title: NK
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478847
Program: Gaussian 16 EM64L-G16RevC.01
Author: rio, Jordan
Formula: C2H2NK
Calculation type: Geometry optimization Minimum
Method(s): RB3PW91 - 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 SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -731.980947556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5185 1.7991 -0.1333 14.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
169.3786 -27.4654 -32.6518 -17.2086 1.5043 1.1748

JOB |

Energies

Energy Value Units
SCF Done: -731.980947556 Eh
Zero-point correction 0.031299 Eh
Thermal correction to Energy 0.037295 Eh
Thermal correction to Enthalpy 0.038239 Eh
Thermal correction to Gibbs Free Energy 0.001870 Eh
Sum of electronic and zero-point Energies -731.949648 Eh
Sum of electronic and thermal Energies -731.943653 Eh
Sum of electronic and thermal Enthalpies -731.942709 Eh
Sum of electronic and thermal Free Energies -731.979077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5185 1.7991 -0.1333 14.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
169.3786 -27.4654 -32.6518 -17.2086 1.5043 1.1748

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