GENERAL INFO

Title: B12Br11_1-Butene_DB_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480064
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: -28772.4868993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8599 6.9380 3.9306 8.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.6802 -316.9178 -330.0119 -5.0337 -4.0756 13.5225

JOB |

Energies

Energy Value Units
SCF Done: -28772.4868993 Eh
Zero-point correction 0.173662 Eh
Thermal correction to Energy 0.205946 Eh
Thermal correction to Enthalpy 0.206890 Eh
Thermal correction to Gibbs Free Energy 0.105761 Eh
Sum of electronic and zero-point Energies -28772.313238 Eh
Sum of electronic and thermal Energies -28772.280953 Eh
Sum of electronic and thermal Enthalpies -28772.280009 Eh
Sum of electronic and thermal Free Energies -28772.381138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8599 6.9380 3.9306 8.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.6803 -316.9179 -330.0119 -5.0337 -4.0756 13.5225

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