GENERAL INFO

Title: B12Cl11_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305074
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B12Cl11
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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 C5V NOp 10

JOB |

Energies

Energy Value Units
SCF Done: -5361.83320356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -2.6722 2.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.9082 -240.9082 -229.0749 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -5361.83320356 Eh
Zero-point correction 0.071387 Eh
Thermal correction to Energy 0.095128 Eh
Thermal correction to Enthalpy 0.096072 Eh
Thermal correction to Gibbs Free Energy 0.020278 Eh
Sum of electronic and zero-point Energies -5361.761817 Eh
Sum of electronic and thermal Energies -5361.738076 Eh
Sum of electronic and thermal Enthalpies -5361.737132 Eh
Sum of electronic and thermal Free Energies -5361.812925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.6722 2.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.9081 -240.9081 -229.0750 0.0000 -0.0000 0.0000

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