GENERAL INFO

Title: B12Br11_Toluene_Alkyl_CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480075
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C7H8B12Br11
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: -28886.8873957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6451 0.2470 2.0461 8.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.8411 -347.3648 -350.5412 -1.1862 -4.0548 1.1780

JOB |

Energies

Energy Value Units
SCF Done: -28886.8873957 Eh
Zero-point correction 0.195485 Eh
Thermal correction to Energy 0.229602 Eh
Thermal correction to Enthalpy 0.230546 Eh
Thermal correction to Gibbs Free Energy 0.123089 Eh
Sum of electronic and zero-point Energies -28886.691911 Eh
Sum of electronic and thermal Energies -28886.657794 Eh
Sum of electronic and thermal Enthalpies -28886.656850 Eh
Sum of electronic and thermal Free Energies -28886.764307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6451 0.2470 2.0461 8.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.8411 -347.3648 -350.5412 -1.1862 -4.0548 1.1780

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