GENERAL INFO

Title: B12Br11_Toluene_Aryl_CA2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480072
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: -28886.8905634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2363 -1.9796 -2.5809 5.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.1101 -348.2622 -349.5559 -5.3851 -6.4840 5.7615

JOB |

Energies

Energy Value Units
SCF Done: -28886.8905634 Eh
Zero-point correction 0.190231 Eh
Thermal correction to Energy 0.224428 Eh
Thermal correction to Enthalpy 0.225372 Eh
Thermal correction to Gibbs Free Energy 0.118358 Eh
Sum of electronic and zero-point Energies -28886.700332 Eh
Sum of electronic and thermal Energies -28886.666136 Eh
Sum of electronic and thermal Enthalpies -28886.665192 Eh
Sum of electronic and thermal Free Energies -28886.772205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2363 -1.9796 -2.5809 5.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.1101 -348.2622 -349.5559 -5.3851 -6.4840 5.7615

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