GENERAL INFO

Title: CNa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478846
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: -294.379320173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9346 2.8618 -11.9524 12.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
10.3541 -21.3931 -23.2847 -18.3754 75.2951 -3.0756

JOB |

Energies

Energy Value Units
SCF Done: -294.379320173 Eh
Zero-point correction 0.032805 Eh
Thermal correction to Energy 0.037890 Eh
Thermal correction to Enthalpy 0.038834 Eh
Thermal correction to Gibbs Free Energy 0.004503 Eh
Sum of electronic and zero-point Energies -294.346515 Eh
Sum of electronic and thermal Energies -294.341430 Eh
Sum of electronic and thermal Enthalpies -294.340486 Eh
Sum of electronic and thermal Free Energies -294.374817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9346 2.8618 -11.9524 12.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
10.3541 -21.3931 -23.2847 -18.3754 75.2951 -3.0756

Report data Creative Commons License
This HTML file Creative Commons License