GENERAL INFO

Title: B12Br11_Styrene_Aryl_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480268
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C8H8B12Br11
Calculation type: Geometry optimization TS
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: -28924.9838907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8590 4.0594 -3.8002 8.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.8770 -343.6770 -355.1342 -6.3742 8.5114 -6.5998

JOB |

Energies

Energy Value Units
SCF Done: -28924.9841557 Eh
Zero-point correction 0.197733 Eh
Thermal correction to Energy 0.232211 Eh
Thermal correction to Enthalpy 0.233156 Eh
Thermal correction to Gibbs Free Energy 0.126103 Eh
Sum of electronic and zero-point Energies -28924.786422 Eh
Sum of electronic and thermal Energies -28924.751944 Eh
Sum of electronic and thermal Enthalpies -28924.751000 Eh
Sum of electronic and thermal Free Energies -28924.858053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8580 4.0600 -3.7999 8.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.8975 -343.7282 -355.1714 -6.3680 8.5018 -6.5819

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