GENERAL INFO

Title: B6Br5(CO)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305167
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: CB6Br5O
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: -13134.1212596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -1.4126 1.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6096 -162.6096 -150.9856 0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -13134.1212596 Eh
Zero-point correction 0.039255 Eh
Thermal correction to Energy 0.054297 Eh
Thermal correction to Enthalpy 0.055241 Eh
Thermal correction to Gibbs Free Energy -0.008095 Eh
Sum of electronic and zero-point Energies -13134.082004 Eh
Sum of electronic and thermal Energies -13134.066962 Eh
Sum of electronic and thermal Enthalpies -13134.066018 Eh
Sum of electronic and thermal Free Energies -13134.129354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -1.4127 1.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6096 -162.6096 -150.9856 -0.0000 -0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License