GENERAL INFO

Title: 000184803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 2 Cl 1 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: -1021.52101037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9180 -0.5422 -0.0001 2.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2693 -111.9763 -120.9568 2.7487 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1021.52101372 Eh
Zero-point correction 0.131057 Eh
Thermal correction to Energy 0.144309 Eh
Thermal correction to Enthalpy 0.145253 Eh
Thermal correction to Gibbs Free Energy 0.088926 Eh
Sum of electronic and zero-point Energies -1021.389956 Eh
Sum of electronic and thermal Energies -1021.376705 Eh
Sum of electronic and thermal Enthalpies -1021.375761 Eh
Sum of electronic and thermal Free Energies -1021.432087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9072 -0.5973 0.0001 2.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0454 -111.8102 -120.9571 -1.1719 -0.0002 -0.0006

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