GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_085,0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321450
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CH2B12Cl11NO
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -5531.15925686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9819 -0.1661 -1.0386 4.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.0581 -276.9829 -279.0895 0.7986 5.8665 0.0274

JOB |

Energies

Energy Value Units
Zero-point correction 0.105931 Eh
Thermal correction to Energy 0.135007 Eh
Thermal correction to Enthalpy 0.135951 Eh
Thermal correction to Gibbs Free Energy 0.045572 Eh
Sum of electronic and zero-point Energies -5531.053326 Eh
Sum of electronic and thermal Energies -5531.024250 Eh
Sum of electronic and thermal Enthalpies -5531.023305 Eh
Sum of electronic and thermal Free Energies -5531.113685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9819 -0.1661 -1.0386 4.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.0581 -276.9829 -279.0895 0.7986 5.8665 0.0274

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