GENERAL INFO

Title: B12Br11_Phenylacetylene_Aryl_CA1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480079
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: -28923.7353848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9719 5.3561 -0.0017 7.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.9511 -345.0811 -346.9046 -10.4250 0.0029 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -28923.7353848 Eh
Zero-point correction 0.172125 Eh
Thermal correction to Energy 0.206477 Eh
Thermal correction to Enthalpy 0.207422 Eh
Thermal correction to Gibbs Free Energy 0.101322 Eh
Sum of electronic and zero-point Energies -28923.563260 Eh
Sum of electronic and thermal Energies -28923.528907 Eh
Sum of electronic and thermal Enthalpies -28923.527963 Eh
Sum of electronic and thermal Free Energies -28923.634063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9719 5.3561 -0.0017 7.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.9511 -345.0811 -346.9046 -10.4250 0.0030 0.0013

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