GENERAL INFO

Title: BimNN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478848
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: -279.360236628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0007 -0.0003 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2246 -38.4744 -59.7817 -0.5017 -20.9536 0.5692

JOB |

Energies

Energy Value Units
SCF Done: -279.360236628 Eh
Zero-point correction 0.068767 Eh
Thermal correction to Energy 0.079616 Eh
Thermal correction to Enthalpy 0.080560 Eh
Thermal correction to Gibbs Free Energy 0.032671 Eh
Sum of electronic and zero-point Energies -279.291469 Eh
Sum of electronic and thermal Energies -279.280621 Eh
Sum of electronic and thermal Enthalpies -279.279677 Eh
Sum of electronic and thermal Free Energies -279.327565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0007 -0.0003 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2246 -38.4744 -59.7817 -0.5017 -20.9536 0.5692

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