GENERAL INFO

Title: 000102627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Br 3 F 3 N 1 O 2
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: -698.380508695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6317 -1.1120 1.3728 2.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6218 -96.0497 -104.6038 -3.6299 -3.9467 -2.2252

JOB |

Energies

Energy Value Units
SCF Done: -698.380501651 Eh
Zero-point correction 0.076635 Eh
Thermal correction to Energy 0.091239 Eh
Thermal correction to Enthalpy 0.092183 Eh
Thermal correction to Gibbs Free Energy 0.030123 Eh
Sum of electronic and zero-point Energies -698.303866 Eh
Sum of electronic and thermal Energies -698.289263 Eh
Sum of electronic and thermal Enthalpies -698.288319 Eh
Sum of electronic and thermal Free Energies -698.350378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6304 1.0905 1.3904 2.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1960 -105.1906 -94.5087 -6.0268 1.7799 0.5688

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