GENERAL INFO

Title: B6Cl5(CO)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305177
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: CB6Cl5O
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 C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -2564.15696563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -2.1524 2.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2007 -131.2007 -122.8979 0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2564.15696563 Eh
Zero-point correction 0.041790 Eh
Thermal correction to Energy 0.055553 Eh
Thermal correction to Enthalpy 0.056497 Eh
Thermal correction to Gibbs Free Energy -0.000132 Eh
Sum of electronic and zero-point Energies -2564.115176 Eh
Sum of electronic and thermal Energies -2564.101413 Eh
Sum of electronic and thermal Enthalpies -2564.100469 Eh
Sum of electronic and thermal Free Energies -2564.157098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.1524 2.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2007 -131.2007 -122.8978 -0.0000 -0.0000 -0.0000

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