GENERAL INFO

Title: B12Br11_1-Butene_Alkyl_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480026
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C4H8B12Br11
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: -28772.4645393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5908 2.7103 0.6071 9.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.4319 -333.6597 -336.6747 7.7260 3.4663 0.5508

JOB |

Energies

Energy Value Units
SCF Done: -28772.4645393 Eh
Zero-point correction 0.171223 Eh
Thermal correction to Energy 0.203173 Eh
Thermal correction to Enthalpy 0.204117 Eh
Thermal correction to Gibbs Free Energy 0.103201 Eh
Sum of electronic and zero-point Energies -28772.293316 Eh
Sum of electronic and thermal Energies -28772.261367 Eh
Sum of electronic and thermal Enthalpies -28772.260422 Eh
Sum of electronic and thermal Free Energies -28772.361339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5908 2.7103 0.6071 9.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.4319 -333.6597 -336.6747 7.7260 3.4663 0.5508

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