GENERAL INFO

Title: B12Br11_Benzene_CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480020
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C6H6B12Br11
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: -28847.5688007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4016 0.0001 3.6737 11.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.9831 -343.0617 -343.0360 0.0004 -10.8899 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -28847.5688007 Eh
Zero-point correction 0.169003 Eh
Thermal correction to Energy 0.201020 Eh
Thermal correction to Enthalpy 0.201965 Eh
Thermal correction to Gibbs Free Energy 0.101710 Eh
Sum of electronic and zero-point Energies -28847.399798 Eh
Sum of electronic and thermal Energies -28847.367780 Eh
Sum of electronic and thermal Enthalpies -28847.366836 Eh
Sum of electronic and thermal Free Energies -28847.467091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4016 0.0001 3.6737 11.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.9831 -343.0617 -343.0360 0.0004 -10.8899 -0.0007

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