GENERAL INFO

Title: B12Br11_Toluene_Aryl_CA1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480055
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: -28886.8895148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6829 -5.2285 0.0006 8.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.8552 -341.4398 -344.1970 9.9267 -0.0015 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -28886.8895148 Eh
Zero-point correction 0.190386 Eh
Thermal correction to Energy 0.224475 Eh
Thermal correction to Enthalpy 0.225419 Eh
Thermal correction to Gibbs Free Energy 0.119413 Eh
Sum of electronic and zero-point Energies -28886.699129 Eh
Sum of electronic and thermal Energies -28886.665040 Eh
Sum of electronic and thermal Enthalpies -28886.664096 Eh
Sum of electronic and thermal Free Energies -28886.770102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6829 -5.2285 0.0006 8.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.8552 -341.4398 -344.1970 9.9267 -0.0015 -0.0002

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