GENERAL INFO

Title: /B3LYP 5_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478970
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: B12Br11IO
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -28988.3385986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2836 -0.0013 0.6548 3.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.4394 -364.9388 -365.1223 -0.0062 2.4519 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -28988.3385986 Eh
Zero-point correction 0.070260 Eh
Thermal correction to Energy 0.100210 Eh
Thermal correction to Enthalpy 0.101154 Eh
Thermal correction to Gibbs Free Energy 0.002608 Eh
Sum of electronic and zero-point Energies -28988.268338 Eh
Sum of electronic and thermal Energies -28988.238389 Eh
Sum of electronic and thermal Enthalpies -28988.237445 Eh
Sum of electronic and thermal Free Energies -28988.335991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2836 -0.0013 0.6548 3.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.4394 -364.9388 -365.1223 -0.0062 2.4519 0.0006

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