GENERAL INFO

Title: B12Br11_Phenylacetylene_TB_CA2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480043
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C8H6B12Br11
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: -28923.7518034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5796 -1.6019 -3.2009 5.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.0054 -351.7986 -351.5825 4.3426 8.3834 5.4659

JOB |

Energies

Energy Value Units
SCF Done: -28923.7518034 Eh
Zero-point correction 0.172993 Eh
Thermal correction to Energy 0.207411 Eh
Thermal correction to Enthalpy 0.208355 Eh
Thermal correction to Gibbs Free Energy 0.097937 Eh
Sum of electronic and zero-point Energies -28923.578810 Eh
Sum of electronic and thermal Energies -28923.544393 Eh
Sum of electronic and thermal Enthalpies -28923.543449 Eh
Sum of electronic and thermal Free Energies -28923.653867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5796 -1.6019 -3.2009 5.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.0054 -351.7986 -351.5825 4.3426 8.3834 5.4659

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