GENERAL INFO

Title: /B12X11NH3/_B12Cl11_NH3___2__ B12Cl11NH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321407
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: H3B12Cl11N
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: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -5418.38391938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5569 0.0360 0.0000 8.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1287 -252.7872 -252.2127 -0.1280 -0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.114625 Eh
Thermal correction to Energy 0.139334 Eh
Thermal correction to Enthalpy 0.140279 Eh
Thermal correction to Gibbs Free Energy 0.061305 Eh
Sum of electronic and zero-point Energies -5418.269294 Eh
Sum of electronic and thermal Energies -5418.244585 Eh
Sum of electronic and thermal Enthalpies -5418.243641 Eh
Sum of electronic and thermal Free Energies -5418.322614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5569 0.0360 -0.0000 8.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1287 -252.7872 -252.2127 -0.1280 -0.0000 -0.0000

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