GENERAL INFO

Title: 000095170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Br 4 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: -588.871162947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0411 2.1218 0.0031 2.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3731 -134.4220 -134.7463 -0.0553 1.6851 0.0880

JOB |

Energies

Energy Value Units
SCF Done: -588.871170207 Eh
Zero-point correction 0.140641 Eh
Thermal correction to Energy 0.157159 Eh
Thermal correction to Enthalpy 0.158104 Eh
Thermal correction to Gibbs Free Energy 0.090198 Eh
Sum of electronic and zero-point Energies -588.730529 Eh
Sum of electronic and thermal Energies -588.714011 Eh
Sum of electronic and thermal Enthalpies -588.713067 Eh
Sum of electronic and thermal Free Energies -588.780972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0444 -2.1219 -0.0148 2.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2726 -133.1508 -134.8448 0.0907 -1.8404 0.1121

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