GENERAL INFO

Title: 000265841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Br2FO
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: -699.372568592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3838 2.5210 -0.0003 2.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1162 -118.9076 -117.1597 2.3431 0.0000 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -699.372574945 Eh
Zero-point correction 0.137567 Eh
Thermal correction to Energy 0.151445 Eh
Thermal correction to Enthalpy 0.152389 Eh
Thermal correction to Gibbs Free Energy 0.094516 Eh
Sum of electronic and zero-point Energies -699.235008 Eh
Sum of electronic and thermal Energies -699.221130 Eh
Sum of electronic and thermal Enthalpies -699.220186 Eh
Sum of electronic and thermal Free Energies -699.278059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3194 2.5298 0.0003 2.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9923 -118.3462 -117.1597 -2.1141 0.0001 -0.0010

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