GENERAL INFO

Title: 000180103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109716
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: -1556.01512702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3511 0.0001 1.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1467 -135.9710 -137.7032 0.0001 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1556.01512702 Eh
Zero-point correction 0.123942 Eh
Thermal correction to Energy 0.139887 Eh
Thermal correction to Enthalpy 0.140831 Eh
Thermal correction to Gibbs Free Energy 0.077392 Eh
Sum of electronic and zero-point Energies -1555.891185 Eh
Sum of electronic and thermal Energies -1555.875240 Eh
Sum of electronic and thermal Enthalpies -1555.874296 Eh
Sum of electronic and thermal Free Energies -1555.937735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3511 -0.0001 1.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1467 -136.5861 -137.7032 0.0000 0.0001 -0.0004

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