GENERAL INFO

Title: 000178332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 1 Cl 2 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: -1543.23579747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6094 0.9576 0.0001 3.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0833 -116.0637 -123.4469 -0.4854 0.0006 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1543.23577475 Eh
Zero-point correction 0.134337 Eh
Thermal correction to Energy 0.148584 Eh
Thermal correction to Enthalpy 0.149528 Eh
Thermal correction to Gibbs Free Energy 0.091202 Eh
Sum of electronic and zero-point Energies -1543.101438 Eh
Sum of electronic and thermal Energies -1543.087191 Eh
Sum of electronic and thermal Enthalpies -1543.086247 Eh
Sum of electronic and thermal Free Energies -1543.144573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6629 0.7267 0.0001 3.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7170 -115.7156 -123.4463 0.7190 0.0005 -0.0005

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