GENERAL INFO

Title: 000153863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 1 Cl 2 O 1
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: -1468.12283414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1181 -0.7095 -0.0001 3.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6386 -109.8602 -118.1185 3.9855 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1468.12287538 Eh
Zero-point correction 0.131676 Eh
Thermal correction to Energy 0.144649 Eh
Thermal correction to Enthalpy 0.145593 Eh
Thermal correction to Gibbs Free Energy 0.090543 Eh
Sum of electronic and zero-point Energies -1467.991200 Eh
Sum of electronic and thermal Energies -1467.978227 Eh
Sum of electronic and thermal Enthalpies -1467.977282 Eh
Sum of electronic and thermal Free Energies -1468.032332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0186 -1.0545 0.0001 3.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2331 -110.4107 -118.1192 -1.9627 -0.0001 -0.0001

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