GENERAL INFO

Title: B12Br11_Toluene_Aryl_CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480035
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: -28886.9130946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6229 -0.0000 3.6378 12.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.9296 -350.6022 -349.4649 0.0000 10.0384 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -28886.9130946 Eh
Zero-point correction 0.196416 Eh
Thermal correction to Energy 0.230130 Eh
Thermal correction to Enthalpy 0.231075 Eh
Thermal correction to Gibbs Free Energy 0.127120 Eh
Sum of electronic and zero-point Energies -28886.716679 Eh
Sum of electronic and thermal Energies -28886.682964 Eh
Sum of electronic and thermal Enthalpies -28886.682020 Eh
Sum of electronic and thermal Free Energies -28886.785975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6229 -0.0000 3.6378 12.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.9296 -350.6022 -349.4649 0.0000 10.0384 0.0001

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