GENERAL INFO

Title: 000067654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 2 F 1 O 1
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: -431.764933097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4490 1.5704 0.0000 1.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4813 -70.5754 -77.5928 4.8434 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -431.764933053 Eh
Zero-point correction 0.073672 Eh
Thermal correction to Energy 0.083127 Eh
Thermal correction to Enthalpy 0.084071 Eh
Thermal correction to Gibbs Free Energy 0.036770 Eh
Sum of electronic and zero-point Energies -431.691261 Eh
Sum of electronic and thermal Energies -431.681806 Eh
Sum of electronic and thermal Enthalpies -431.680862 Eh
Sum of electronic and thermal Free Energies -431.728163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5707 -0.4477 0.0000 1.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6208 -78.0029 -77.5928 -3.9286 -0.0001 -0.0001

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