GENERAL INFO

Title: NNa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478865
Program: Gaussian 16 EM64L-G16RevC.01
Author: rio, Jordan
Formula: C2H2NNa
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: -294.381082787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4498 1.4468 -0.2883 12.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
144.9985 -21.7724 -26.6605 -13.7125 2.5283 1.0803

JOB |

Energies

Energy Value Units
SCF Done: -294.381082787 Eh
Zero-point correction 0.031703 Eh
Thermal correction to Energy 0.037479 Eh
Thermal correction to Enthalpy 0.038423 Eh
Thermal correction to Gibbs Free Energy 0.003368 Eh
Sum of electronic and zero-point Energies -294.349380 Eh
Sum of electronic and thermal Energies -294.343604 Eh
Sum of electronic and thermal Enthalpies -294.342659 Eh
Sum of electronic and thermal Free Energies -294.377715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4498 1.4468 -0.2883 12.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
144.9985 -21.7724 -26.6605 -13.7125 2.5283 1.0803

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