GENERAL INFO

Title: 000227440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14Br4O4
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: -1199.61729429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0163 3.2727 -3.0403 4.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1408 -231.8219 -215.7590 -1.1467 14.3691 -0.9104

JOB |

Energies

Energy Value Units
SCF Done: -1199.61728913 Eh
Zero-point correction 0.296057 Eh
Thermal correction to Energy 0.325470 Eh
Thermal correction to Enthalpy 0.326414 Eh
Thermal correction to Gibbs Free Energy 0.229947 Eh
Sum of electronic and zero-point Energies -1199.321233 Eh
Sum of electronic and thermal Energies -1199.291819 Eh
Sum of electronic and thermal Enthalpies -1199.290875 Eh
Sum of electronic and thermal Free Energies -1199.387343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8506 -0.1163 2.4785 4.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.1388 -173.1167 -222.1380 -1.0974 -1.0412 7.0476

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