GENERAL INFO

Title: /B12X11NH3/_B12Cl11_CN___2__ B12Cl11CN_000,0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321455
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CB12Cl11N
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 C5V NOp 10

JOB |

Energies

Energy Value Units
SCF Done: -5454.68737289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.3110 3.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.7722 -270.7722 -292.0927 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -5454.68737289 Eh
Zero-point correction 0.082175 Eh
Thermal correction to Energy 0.107752 Eh
Thermal correction to Enthalpy 0.108696 Eh
Thermal correction to Gibbs Free Energy 0.029279 Eh
Sum of electronic and zero-point Energies -5454.605198 Eh
Sum of electronic and thermal Energies -5454.579621 Eh
Sum of electronic and thermal Enthalpies -5454.578677 Eh
Sum of electronic and thermal Free Energies -5454.658094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 3.3110 3.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.7722 -270.7722 -292.0927 0.0000 -0.0000 -0.0000

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