GENERAL INFO

Title: B12Br11_Phenylacetylene_TB_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480074
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: -28923.7454970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4033 0.7991 -5.4491 10.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.4932 -352.2886 -344.8248 -0.6984 10.5820 -3.0348

JOB |

Energies

Energy Value Units
SCF Done: -28923.7454970 Eh
Zero-point correction 0.174773 Eh
Thermal correction to Energy 0.208947 Eh
Thermal correction to Enthalpy 0.209891 Eh
Thermal correction to Gibbs Free Energy 0.100510 Eh
Sum of electronic and zero-point Energies -28923.570724 Eh
Sum of electronic and thermal Energies -28923.536550 Eh
Sum of electronic and thermal Enthalpies -28923.535606 Eh
Sum of electronic and thermal Free Energies -28923.644987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4033 0.7991 -5.4491 10.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.4932 -352.2887 -344.8248 -0.6984 10.5820 -3.0348

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