GENERAL INFO

Title: B6I5(OC)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305148
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 C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -1751.85506314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.8137 2.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1814 -211.1814 -191.5199 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1751.85506314 Eh
Zero-point correction 0.036365 Eh
Thermal correction to Energy 0.052458 Eh
Thermal correction to Enthalpy 0.053402 Eh
Thermal correction to Gibbs Free Energy -0.015192 Eh
Sum of electronic and zero-point Energies -1751.818698 Eh
Sum of electronic and thermal Energies -1751.802605 Eh
Sum of electronic and thermal Enthalpies -1751.801661 Eh
Sum of electronic and thermal Free Energies -1751.870255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.8138 2.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1812 -211.1812 -191.5193 -0.0000 -0.0000 -0.0000

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