GENERAL INFO

Title: 000067673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 1 I 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: -341.892211988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6853 -1.0771 -0.0001 2.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1376 -56.6865 -63.6515 -2.8213 -0.0021 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -341.892191732 Eh
Zero-point correction 0.080144 Eh
Thermal correction to Energy 0.086998 Eh
Thermal correction to Enthalpy 0.087943 Eh
Thermal correction to Gibbs Free Energy 0.047007 Eh
Sum of electronic and zero-point Energies -341.812048 Eh
Sum of electronic and thermal Energies -341.805193 Eh
Sum of electronic and thermal Enthalpies -341.804249 Eh
Sum of electronic and thermal Free Energies -341.845184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2552 -1.8125 -0.0002 2.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7275 -58.3218 -63.6518 0.3680 0.0003 -0.0006

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