GENERAL INFO

Title: B12Br11_Phenylacetylene_Aryl_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480053
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C8H6B12Br11
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: -28923.7256518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2952 0.0001 -3.6864 9.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.1406 -354.8166 -349.5109 -0.0001 5.8752 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -28923.7256518 Eh
Zero-point correction 0.171683 Eh
Thermal correction to Energy 0.205576 Eh
Thermal correction to Enthalpy 0.206520 Eh
Thermal correction to Gibbs Free Energy 0.101584 Eh
Sum of electronic and zero-point Energies -28923.553969 Eh
Sum of electronic and thermal Energies -28923.520076 Eh
Sum of electronic and thermal Enthalpies -28923.519132 Eh
Sum of electronic and thermal Free Energies -28923.624068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2952 0.0001 -3.6864 9.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.1406 -354.8166 -349.5109 -0.0001 5.8752 -0.0003

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