GENERAL INFO

Title: CK
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478849
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: -731.981248679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1907 -0.0272 8.2458 10.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
59.4158 -28.6534 -35.9630 -0.9844 -56.2174 3.3837

JOB |

Energies

Energy Value Units
SCF Done: -731.981248679 Eh
Zero-point correction 0.032130 Eh
Thermal correction to Energy 0.037509 Eh
Thermal correction to Enthalpy 0.038453 Eh
Thermal correction to Gibbs Free Energy 0.003108 Eh
Sum of electronic and zero-point Energies -731.949119 Eh
Sum of electronic and thermal Energies -731.943740 Eh
Sum of electronic and thermal Enthalpies -731.942796 Eh
Sum of electronic and thermal Free Energies -731.978141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1907 -0.0272 8.2458 10.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
59.4158 -28.6534 -35.9630 -0.9844 -56.2174 3.3837

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