GENERAL INFO

Title: 000272687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5Br2F3O
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: -556.377668653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2683 1.7846 0.1991 1.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2083 -79.7061 -79.2276 3.4529 -1.2112 -2.7591

JOB |

Energies

Energy Value Units
SCF Done: -556.377655009 Eh
Zero-point correction 0.090952 Eh
Thermal correction to Energy 0.102437 Eh
Thermal correction to Enthalpy 0.103381 Eh
Thermal correction to Gibbs Free Energy 0.048816 Eh
Sum of electronic and zero-point Energies -556.286703 Eh
Sum of electronic and thermal Energies -556.275218 Eh
Sum of electronic and thermal Enthalpies -556.274274 Eh
Sum of electronic and thermal Free Energies -556.328839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0686 1.6672 -0.7180 1.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7502 -83.7753 -76.1497 2.4802 -3.6379 -0.7676

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