GENERAL INFO

Title: B12Br11_Styrene_Aryl_CA2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480270
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: -28924.9926682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6547 0.0360 3.9229 6.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.6487 -355.1592 -350.2708 -1.9852 -9.9687 -0.0134

JOB |

Energies

Energy Value Units
SCF Done: -28924.9926682 Eh
Zero-point correction 0.195844 Eh
Thermal correction to Energy 0.230562 Eh
Thermal correction to Enthalpy 0.231506 Eh
Thermal correction to Gibbs Free Energy 0.123487 Eh
Sum of electronic and zero-point Energies -28924.796824 Eh
Sum of electronic and thermal Energies -28924.762107 Eh
Sum of electronic and thermal Enthalpies -28924.761162 Eh
Sum of electronic and thermal Free Energies -28924.869181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6547 0.0360 3.9229 6.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.6487 -355.1592 -350.2708 -1.9852 -9.9687 -0.0134

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