GENERAL INFO

Title: 000184795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Br 6 Cl 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1147.71582589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0480 0.3623 0.0000 0.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7477 -176.8203 -183.3611 2.5271 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1147.71582730 Eh
Zero-point correction 0.092552 Eh
Thermal correction to Energy 0.113606 Eh
Thermal correction to Enthalpy 0.114551 Eh
Thermal correction to Gibbs Free Energy 0.036523 Eh
Sum of electronic and zero-point Energies -1147.623276 Eh
Sum of electronic and thermal Energies -1147.602221 Eh
Sum of electronic and thermal Enthalpies -1147.601277 Eh
Sum of electronic and thermal Free Energies -1147.679305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0526 0.3619 0.0000 0.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6821 -176.6058 -183.3613 -2.5823 0.0000 0.0000

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