GENERAL INFO

Title: B12Br11_Styrene_Aryl_CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480267
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C8H8B12Br11
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: -28925.0121466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1296 -0.6538 3.7665 12.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.2876 -354.5670 -354.3424 -1.8557 8.2792 -1.6309

JOB |

Energies

Energy Value Units
SCF Done: -28925.0121466 Eh
Zero-point correction 0.202085 Eh
Thermal correction to Energy 0.236423 Eh
Thermal correction to Enthalpy 0.237367 Eh
Thermal correction to Gibbs Free Energy 0.131706 Eh
Sum of electronic and zero-point Energies -28924.810061 Eh
Sum of electronic and thermal Energies -28924.775724 Eh
Sum of electronic and thermal Enthalpies -28924.774780 Eh
Sum of electronic and thermal Free Energies -28924.880440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1296 -0.6538 3.7665 12.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.2876 -354.5670 -354.3424 -1.8557 8.2792 -1.6309

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