GENERAL INFO

Title: 000242386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4BrCl3O2
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: -1698.18231127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3260 -1.6583 1.5739 3.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4453 -90.6353 -86.8147 8.2864 -3.5809 -3.1971

JOB |

Energies

Energy Value Units
SCF Done: -1698.18231423 Eh
Zero-point correction 0.077432 Eh
Thermal correction to Energy 0.089293 Eh
Thermal correction to Enthalpy 0.090237 Eh
Thermal correction to Gibbs Free Energy 0.034832 Eh
Sum of electronic and zero-point Energies -1698.104883 Eh
Sum of electronic and thermal Energies -1698.093021 Eh
Sum of electronic and thermal Enthalpies -1698.092077 Eh
Sum of electronic and thermal Free Energies -1698.147482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9367 2.2736 1.3103 3.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5857 -84.8687 -88.2800 8.4369 0.5291 4.9765

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