GENERAL INFO

Title: B12Br11_Styrene_DB_CA2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480272
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: -28924.9981943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5008 1.3742 -2.4700 5.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.9493 -352.3544 -356.6829 3.1459 -7.2077 -6.7146

JOB |

Energies

Energy Value Units
SCF Done: -28924.9981943 Eh
Zero-point correction 0.196190 Eh
Thermal correction to Energy 0.230822 Eh
Thermal correction to Enthalpy 0.231766 Eh
Thermal correction to Gibbs Free Energy 0.122887 Eh
Sum of electronic and zero-point Energies -28924.802004 Eh
Sum of electronic and thermal Energies -28924.767372 Eh
Sum of electronic and thermal Enthalpies -28924.766428 Eh
Sum of electronic and thermal Free Energies -28924.875307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5008 1.3742 -2.4700 5.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.9494 -352.3544 -356.6829 3.1459 -7.2077 -6.7146

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