GENERAL INFO

Title: B12Br11_Toluene_Alkyl_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480028
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C7H8B12Br11
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: -28886.8564725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1069 -0.7320 4.8050 9.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.6219 -349.4416 -343.2710 0.5204 -7.0637 -1.0559

JOB |

Energies

Energy Value Units
SCF Done: -28886.8564725 Eh
Zero-point correction 0.190200 Eh
Thermal correction to Energy 0.223075 Eh
Thermal correction to Enthalpy 0.224019 Eh
Thermal correction to Gibbs Free Energy 0.121061 Eh
Sum of electronic and zero-point Energies -28886.666272 Eh
Sum of electronic and thermal Energies -28886.633398 Eh
Sum of electronic and thermal Enthalpies -28886.632454 Eh
Sum of electronic and thermal Free Energies -28886.735412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1069 -0.7320 4.8050 9.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.6220 -349.4416 -343.2710 0.5204 -7.0637 -1.0559

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