GENERAL INFO

Title: B12Br11_1-Butene_DB_CA2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480033
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C4H8B12Br11
Calculation type: Geometry optimization Minimum
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: -28772.4942165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5782 -1.1368 -0.7106 5.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.9482 -339.7508 -328.8367 2.7610 5.4587 -0.5496

JOB |

Energies

Energy Value Units
SCF Done: -28772.4942165 Eh
Zero-point correction 0.171869 Eh
Thermal correction to Energy 0.204387 Eh
Thermal correction to Enthalpy 0.205332 Eh
Thermal correction to Gibbs Free Energy 0.104245 Eh
Sum of electronic and zero-point Energies -28772.322348 Eh
Sum of electronic and thermal Energies -28772.289829 Eh
Sum of electronic and thermal Enthalpies -28772.288885 Eh
Sum of electronic and thermal Free Energies -28772.389971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5782 -1.1368 -0.7106 5.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.9483 -339.7508 -328.8367 2.7610 5.4587 -0.5496

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