GENERAL INFO

Title: B12Br11_Phenylacetylene_TB_CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480062
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: -28923.7795440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4374 0.0112 3.6390 14.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.4343 -355.8375 -352.6478 0.0721 9.2890 -0.1290

JOB |

Energies

Energy Value Units
SCF Done: -28923.7795440 Eh
Zero-point correction 0.178160 Eh
Thermal correction to Energy 0.212371 Eh
Thermal correction to Enthalpy 0.213315 Eh
Thermal correction to Gibbs Free Energy 0.105795 Eh
Sum of electronic and zero-point Energies -28923.601384 Eh
Sum of electronic and thermal Energies -28923.567173 Eh
Sum of electronic and thermal Enthalpies -28923.566229 Eh
Sum of electronic and thermal Free Energies -28923.673749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4374 0.0112 3.6390 14.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.4343 -355.8375 -352.6478 0.0721 9.2890 -0.1290

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