GENERAL INFO

Title: B6I5(CO)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305157
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: CB6I5O
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1751.93716794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0000 -1.0966 1.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2007 -209.2007 -194.6748 -0.0000 -0.0007 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1751.93716794 Eh
Zero-point correction 0.037685 Eh
Thermal correction to Energy 0.053515 Eh
Thermal correction to Enthalpy 0.054459 Eh
Thermal correction to Gibbs Free Energy -0.015085 Eh
Sum of electronic and zero-point Energies -1751.899483 Eh
Sum of electronic and thermal Energies -1751.883653 Eh
Sum of electronic and thermal Enthalpies -1751.882709 Eh
Sum of electronic and thermal Free Energies -1751.952253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0000 -1.0966 1.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2007 -209.2007 -194.6747 0.0000 -0.0007 0.0002

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