GENERAL INFO

Title: 000012071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 F 1 I 1 O 2
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: -608.757228695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2578 0.8064 -0.0613 2.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1147 -86.8970 -90.6424 9.7762 -0.5177 -0.2820

JOB |

Energies

Energy Value Units
SCF Done: -608.757277612 Eh
Zero-point correction 0.148956 Eh
Thermal correction to Energy 0.161933 Eh
Thermal correction to Enthalpy 0.162878 Eh
Thermal correction to Gibbs Free Energy 0.106505 Eh
Sum of electronic and zero-point Energies -608.608322 Eh
Sum of electronic and thermal Energies -608.595344 Eh
Sum of electronic and thermal Enthalpies -608.594400 Eh
Sum of electronic and thermal Free Energies -608.650772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8275 -1.5528 0.0066 2.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6651 -82.1707 -90.6636 -8.2187 0.0306 0.0219

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