GENERAL INFO

Title: /B12X11NH3/_B12Cl11_NH2___2__ B12Cl11NH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321452
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: H2B12Cl11N
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -5417.78438015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7540 0.9579 -0.0000 1.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.1586 -271.8898 -270.2203 -4.4055 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -5417.78438015 Eh
Zero-point correction 0.099777 Eh
Thermal correction to Energy 0.125250 Eh
Thermal correction to Enthalpy 0.126195 Eh
Thermal correction to Gibbs Free Energy 0.045713 Eh
Sum of electronic and zero-point Energies -5417.684603 Eh
Sum of electronic and thermal Energies -5417.659130 Eh
Sum of electronic and thermal Enthalpies -5417.658185 Eh
Sum of electronic and thermal Free Energies -5417.738668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7540 0.9579 -0.0000 1.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.1586 -271.8898 -270.2203 -4.4055 -0.0000 0.0000

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