GENERAL INFO

Title: B12Br11_Toluene_Alkyl_CA1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480045
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: -28886.8886117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0472 -0.0061 7.4765 7.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.1911 -344.2710 -328.6728 0.0007 -4.2711 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -28886.8886117 Eh
Zero-point correction 0.191216 Eh
Thermal correction to Energy 0.224682 Eh
Thermal correction to Enthalpy 0.225626 Eh
Thermal correction to Gibbs Free Energy 0.121489 Eh
Sum of electronic and zero-point Energies -28886.697396 Eh
Sum of electronic and thermal Energies -28886.663930 Eh
Sum of electronic and thermal Enthalpies -28886.662986 Eh
Sum of electronic and thermal Free Energies -28886.767123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0472 -0.0061 7.4765 7.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.1911 -344.2710 -328.6728 0.0007 -4.2711 -0.0033

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