GENERAL INFO

Title: B12Br11_1-Butene_DB_CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480040
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: -28772.5316960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6306 -0.7292 1.8646 10.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.7665 -339.5743 -330.6967 2.5046 -10.1474 -0.5294

JOB |

Energies

Energy Value Units
SCF Done: -28772.5316960 Eh
Zero-point correction 0.178902 Eh
Thermal correction to Energy 0.210826 Eh
Thermal correction to Enthalpy 0.211770 Eh
Thermal correction to Gibbs Free Energy 0.111549 Eh
Sum of electronic and zero-point Energies -28772.352794 Eh
Sum of electronic and thermal Energies -28772.320870 Eh
Sum of electronic and thermal Enthalpies -28772.319926 Eh
Sum of electronic and thermal Free Energies -28772.420147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6306 -0.7292 1.8646 10.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.7665 -339.5743 -330.6967 2.5046 -10.1474 -0.5294

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