GENERAL INFO

Title: B12Br11(H2O)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305073
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: H2B12Br11O
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -28692.3244640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3215 1.8779 -0.0000 6.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.9813 -316.7423 -314.3591 -7.0511 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -28692.3244640 Eh
Zero-point correction 0.093414 Eh
Thermal correction to Energy 0.122037 Eh
Thermal correction to Enthalpy 0.122981 Eh
Thermal correction to Gibbs Free Energy 0.029059 Eh
Sum of electronic and zero-point Energies -28692.231050 Eh
Sum of electronic and thermal Energies -28692.202427 Eh
Sum of electronic and thermal Enthalpies -28692.201483 Eh
Sum of electronic and thermal Free Energies -28692.295405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3215 1.8779 -0.0000 6.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.9813 -316.7423 -314.3591 -7.0511 -0.0000 -0.0000

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