GENERAL INFO

Title: 000070725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46850
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: -341.894195711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0780 1.9020 -0.0004 1.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0061 -54.7567 -63.6766 -3.5273 0.0008 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -341.894328330 Eh
Zero-point correction 0.080055 Eh
Thermal correction to Energy 0.086925 Eh
Thermal correction to Enthalpy 0.087869 Eh
Thermal correction to Gibbs Free Energy 0.046826 Eh
Sum of electronic and zero-point Energies -341.814274 Eh
Sum of electronic and thermal Energies -341.807403 Eh
Sum of electronic and thermal Enthalpies -341.806459 Eh
Sum of electronic and thermal Free Energies -341.847503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3007 1.8792 0.0004 1.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5207 -55.8407 -63.6763 7.2171 0.0017 0.0019

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