GENERAL INFO

Title: 000232014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22Br4O2
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: -1130.30043545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0310 0.0004 3.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6120 -205.0878 -228.7009 0.0008 5.1360 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1130.30049173 Eh
Zero-point correction 0.386742 Eh
Thermal correction to Energy 0.419861 Eh
Thermal correction to Enthalpy 0.420805 Eh
Thermal correction to Gibbs Free Energy 0.317273 Eh
Sum of electronic and zero-point Energies -1129.913750 Eh
Sum of electronic and thermal Energies -1129.880631 Eh
Sum of electronic and thermal Enthalpies -1129.879687 Eh
Sum of electronic and thermal Free Energies -1129.983219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0305 0.0032 3.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1838 -202.5290 -228.1252 0.0075 6.9588 -0.0273

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