GENERAL INFO

Title: 000283927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8Br2Cl4O4
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: -2590.56758027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3004 -4.6530 1.2322 4.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3779 -154.0335 -173.6317 -3.6325 6.1927 -3.1191

JOB |

Energies

Energy Value Units
SCF Done: -2590.56753461 Eh
Zero-point correction 0.171525 Eh
Thermal correction to Energy 0.195166 Eh
Thermal correction to Enthalpy 0.196110 Eh
Thermal correction to Gibbs Free Energy 0.115339 Eh
Sum of electronic and zero-point Energies -2590.396010 Eh
Sum of electronic and thermal Energies -2590.372369 Eh
Sum of electronic and thermal Enthalpies -2590.371424 Eh
Sum of electronic and thermal Free Energies -2590.452195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4189 0.4047 -1.8914 4.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6616 -156.6905 -175.4677 -4.4032 4.9297 -3.8945

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