GENERAL INFO

Title: /B12X11NH3/_B12Cl11_OH___2__ B12Cl11OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321426
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: HB12Cl11O
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: -5437.67283015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0886 -0.1747 0.0000 1.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.9953 -263.5890 -270.2825 4.4572 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -5437.67283015 Eh
Zero-point correction 0.087477 Eh
Thermal correction to Energy 0.112687 Eh
Thermal correction to Enthalpy 0.113631 Eh
Thermal correction to Gibbs Free Energy 0.033746 Eh
Sum of electronic and zero-point Energies -5437.585353 Eh
Sum of electronic and thermal Energies -5437.560143 Eh
Sum of electronic and thermal Enthalpies -5437.559199 Eh
Sum of electronic and thermal Free Energies -5437.639084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0886 -0.1747 -0.0000 1.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.9953 -263.5890 -270.2825 4.4572 -0.0000 -0.0000

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