GENERAL INFO

Title: B12Br11_Styrene_DB_CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480273
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: -28925.0318536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8344 -0.5387 3.4588 14.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.8955 -355.4125 -355.8613 -1.2970 9.2586 -0.6997

JOB |

Energies

Energy Value Units
SCF Done: -28925.0318536 Eh
Zero-point correction 0.203054 Eh
Thermal correction to Energy 0.237141 Eh
Thermal correction to Enthalpy 0.238085 Eh
Thermal correction to Gibbs Free Energy 0.130836 Eh
Sum of electronic and zero-point Energies -28924.828800 Eh
Sum of electronic and thermal Energies -28924.794713 Eh
Sum of electronic and thermal Enthalpies -28924.793769 Eh
Sum of electronic and thermal Free Energies -28924.901018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8344 -0.5387 3.4588 14.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.8955 -355.4125 -355.8613 -1.2970 9.2586 -0.6997

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