GENERAL INFO

Title: 000039728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 2 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: -1556.01566116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3182 0.0002 0.0002 0.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9583 -127.7238 -137.6602 0.0012 -0.0016 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1556.01566117 Eh
Zero-point correction 0.123934 Eh
Thermal correction to Energy 0.139787 Eh
Thermal correction to Enthalpy 0.140731 Eh
Thermal correction to Gibbs Free Energy 0.077534 Eh
Sum of electronic and zero-point Energies -1555.891727 Eh
Sum of electronic and thermal Energies -1555.875874 Eh
Sum of electronic and thermal Enthalpies -1555.874930 Eh
Sum of electronic and thermal Free Energies -1555.938127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3182 -0.0002 -0.0002 0.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5800 -127.7238 -137.6602 -0.0018 0.0013 -0.0004

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