GENERAL INFO

Title: B12Br11_Phenylacetylene_Aryl_CA2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480022
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: -28923.7372587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9600 -1.9807 2.6095 6.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.4641 -350.7811 -353.1222 -5.9941 7.4252 -5.9384

JOB |

Energies

Energy Value Units
SCF Done: -28923.7372587 Eh
Zero-point correction 0.172065 Eh
Thermal correction to Energy 0.206472 Eh
Thermal correction to Enthalpy 0.207416 Eh
Thermal correction to Gibbs Free Energy 0.100996 Eh
Sum of electronic and zero-point Energies -28923.565194 Eh
Sum of electronic and thermal Energies -28923.530787 Eh
Sum of electronic and thermal Enthalpies -28923.529843 Eh
Sum of electronic and thermal Free Energies -28923.636263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9600 -1.9807 2.6095 6.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.4641 -350.7811 -353.1222 -5.9941 7.4252 -5.9384

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