GENERAL INFO

Title: 000183553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Br 2 Cl 4 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: -2474.75479175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0734 -159.8102 -160.6384 -9.6038 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2474.75469095 Eh
Zero-point correction 0.104646 Eh
Thermal correction to Energy 0.123337 Eh
Thermal correction to Enthalpy 0.124281 Eh
Thermal correction to Gibbs Free Energy 0.053939 Eh
Sum of electronic and zero-point Energies -2474.650045 Eh
Sum of electronic and thermal Energies -2474.631354 Eh
Sum of electronic and thermal Enthalpies -2474.630410 Eh
Sum of electronic and thermal Free Energies -2474.700752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3835 -163.5078 -160.6409 -8.0412 0.0002 -0.0001

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