GENERAL INFO

Title: B12Br11_Styrene_DB_CA1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480271
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C8H8B12Br11
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: -28924.9965659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5224 5.7444 2.4749 8.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.7367 -339.4169 -351.6462 6.6553 3.4730 1.4400

JOB |

Energies

Energy Value Units
SCF Done: -28924.9965659 Eh
Zero-point correction 0.196742 Eh
Thermal correction to Energy 0.231231 Eh
Thermal correction to Enthalpy 0.232175 Eh
Thermal correction to Gibbs Free Energy 0.124164 Eh
Sum of electronic and zero-point Energies -28924.799824 Eh
Sum of electronic and thermal Energies -28924.765335 Eh
Sum of electronic and thermal Enthalpies -28924.764391 Eh
Sum of electronic and thermal Free Energies -28924.872402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5224 5.7444 2.4749 8.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.7367 -339.4169 -351.6462 6.6553 3.4730 1.4400

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