GENERAL INFO

Title: B12Br11_Cyclohexene_DB_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480032
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C6H10B12Br11
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: -28849.9486884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2463 -0.8986 -5.7285 9.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.5231 -348.8694 -332.7900 0.4742 10.8643 3.7590

JOB |

Energies

Energy Value Units
SCF Done: -28849.9486884 Eh
Zero-point correction 0.210675 Eh
Thermal correction to Energy 0.243622 Eh
Thermal correction to Enthalpy 0.244567 Eh
Thermal correction to Gibbs Free Energy 0.142155 Eh
Sum of electronic and zero-point Energies -28849.738014 Eh
Sum of electronic and thermal Energies -28849.705066 Eh
Sum of electronic and thermal Enthalpies -28849.704122 Eh
Sum of electronic and thermal Free Energies -28849.806533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2463 -0.8986 -5.7285 9.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.5231 -348.8694 -332.7901 0.4742 10.8643 3.7590

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