GENERAL INFO

Title: B12Br11_1-Butene_Alkyl_CA2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480065
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: -28772.4949530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3697 -4.5495 1.1808 6.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.1411 -324.6952 -337.4448 -11.3034 2.6547 -6.1824

JOB |

Energies

Energy Value Units
SCF Done: -28772.4949530 Eh
Zero-point correction 0.171648 Eh
Thermal correction to Energy 0.204269 Eh
Thermal correction to Enthalpy 0.205213 Eh
Thermal correction to Gibbs Free Energy 0.102934 Eh
Sum of electronic and zero-point Energies -28772.323305 Eh
Sum of electronic and thermal Energies -28772.290684 Eh
Sum of electronic and thermal Enthalpies -28772.289740 Eh
Sum of electronic and thermal Free Energies -28772.392019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3697 -4.5495 1.1808 6.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.1411 -324.6952 -337.4448 -11.3034 2.6547 -6.1824

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