GENERAL INFO

Title: BimNNTHF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478863
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: -744.224108142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9803 -2.7940 2.4705 3.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3665 -110.3478 -98.4423 12.2534 -55.0604 -5.5534

JOB |

Energies

Energy Value Units
SCF Done: -744.224108142 Eh
Zero-point correction 0.306371 Eh
Thermal correction to Energy 0.330611 Eh
Thermal correction to Enthalpy 0.331555 Eh
Thermal correction to Gibbs Free Energy 0.243304 Eh
Sum of electronic and zero-point Energies -743.917737 Eh
Sum of electronic and thermal Energies -743.893498 Eh
Sum of electronic and thermal Enthalpies -743.892553 Eh
Sum of electronic and thermal Free Energies -743.980804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9803 -2.7940 2.4705 3.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3664 -110.3478 -98.4423 12.2535 -55.0603 -5.5534

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