GENERAL INFO

Title: B12Br11_1-Butene_DB_CA1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480078
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: -28772.4936959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4912 -6.1354 -2.1619 7.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.8385 -320.8851 -330.4769 9.2257 1.7746 7.0431

JOB |

Energies

Energy Value Units
SCF Done: -28772.4936959 Eh
Zero-point correction 0.172260 Eh
Thermal correction to Energy 0.204678 Eh
Thermal correction to Enthalpy 0.205622 Eh
Thermal correction to Gibbs Free Energy 0.104665 Eh
Sum of electronic and zero-point Energies -28772.321436 Eh
Sum of electronic and thermal Energies -28772.289018 Eh
Sum of electronic and thermal Enthalpies -28772.288074 Eh
Sum of electronic and thermal Free Energies -28772.389031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4912 -6.1354 -2.1619 7.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.8385 -320.8852 -330.4769 9.2257 1.7746 7.0431

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