GENERAL INFO

Title: B12Br11_Phenylacetylene_Aryl_CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480059
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: -28923.7482086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3125 -0.0011 2.9376 12.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.3148 -354.2505 -355.4623 0.0017 -6.7989 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -28923.7482086 Eh
Zero-point correction 0.176992 Eh
Thermal correction to Energy 0.211258 Eh
Thermal correction to Enthalpy 0.212202 Eh
Thermal correction to Gibbs Free Energy 0.105937 Eh
Sum of electronic and zero-point Energies -28923.571217 Eh
Sum of electronic and thermal Energies -28923.536951 Eh
Sum of electronic and thermal Enthalpies -28923.536007 Eh
Sum of electronic and thermal Free Energies -28923.642271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3125 -0.0011 2.9376 12.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.3148 -354.2505 -355.4623 0.0017 -6.7989 0.0072

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