GENERAL INFO

Title: BimNC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478871
Program: Gaussian 16 EM64L-G16RevC.01
Author: rio, Jordan
Formula: C4H4Li2N2
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: -279.368643523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0005 0.0000 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2695 -36.6437 -44.9803 2.2625 14.6780 7.2169

JOB |

Energies

Energy Value Units
SCF Done: -279.368643523 Eh
Zero-point correction 0.069902 Eh
Thermal correction to Energy 0.080123 Eh
Thermal correction to Enthalpy 0.081068 Eh
Thermal correction to Gibbs Free Energy 0.034885 Eh
Sum of electronic and zero-point Energies -279.298741 Eh
Sum of electronic and thermal Energies -279.288520 Eh
Sum of electronic and thermal Enthalpies -279.287576 Eh
Sum of electronic and thermal Free Energies -279.333759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0005 0.0000 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2695 -36.6437 -44.9803 2.2625 14.6780 7.2169

Report data Creative Commons License
This HTML file Creative Commons License