GENERAL INFO

Title: B12Br11_Phenylacetylene_TB_CA1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480077
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: -28923.7523896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0093 -5.5844 -0.0474 8.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.7279 -344.4646 -346.6035 9.1298 0.0733 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -28923.7523896 Eh
Zero-point correction 0.173075 Eh
Thermal correction to Energy 0.207471 Eh
Thermal correction to Enthalpy 0.208415 Eh
Thermal correction to Gibbs Free Energy 0.098234 Eh
Sum of electronic and zero-point Energies -28923.579315 Eh
Sum of electronic and thermal Energies -28923.544919 Eh
Sum of electronic and thermal Enthalpies -28923.543974 Eh
Sum of electronic and thermal Free Energies -28923.654155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0093 -5.5844 -0.0474 8.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.7279 -344.4646 -346.6035 9.1298 0.0733 0.0025

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