GENERAL INFO

Title: BimNCTHF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478856
Program: Gaussian 16 EM64L-G16RevC.01
Author: rio, Jordan
Formula: C12H20Li2N2O2
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: -744.224044535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4531 -0.7818 0.3268 0.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5687 -97.2272 -74.0451 18.9528 25.0506 25.7004

JOB |

Energies

Energy Value Units
SCF Done: -744.224044535 Eh
Zero-point correction 0.307673 Eh
Thermal correction to Energy 0.331152 Eh
Thermal correction to Enthalpy 0.332096 Eh
Thermal correction to Gibbs Free Energy 0.246528 Eh
Sum of electronic and zero-point Energies -743.916372 Eh
Sum of electronic and thermal Energies -743.892893 Eh
Sum of electronic and thermal Enthalpies -743.891948 Eh
Sum of electronic and thermal Free Energies -743.977516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4531 -0.7818 0.3269 0.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5688 -97.2272 -74.0451 18.9528 25.0505 25.7004

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