GENERAL INFO

Title: B12Br11_Styrene_Aryl_CA1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480269
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: -28924.9914177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9101 5.3416 0.0461 7.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.0820 -347.5425 -347.5183 -9.9933 0.2753 -0.4294

JOB |

Energies

Energy Value Units
SCF Done: -28924.9914177 Eh
Zero-point correction 0.195930 Eh
Thermal correction to Energy 0.230597 Eh
Thermal correction to Enthalpy 0.231541 Eh
Thermal correction to Gibbs Free Energy 0.124451 Eh
Sum of electronic and zero-point Energies -28924.795488 Eh
Sum of electronic and thermal Energies -28924.760821 Eh
Sum of electronic and thermal Enthalpies -28924.759876 Eh
Sum of electronic and thermal Free Energies -28924.866967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9101 5.3416 0.0461 7.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.0820 -347.5425 -347.5183 -9.9933 0.2753 -0.4294

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