GENERAL INFO

Title: 000080140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 7 I 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: -937.007340746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1320 0.8432 -1.3450 1.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6375 -86.2055 -83.5549 -1.3606 4.9978 -4.0969

JOB |

Energies

Energy Value Units
SCF Done: -937.007359054 Eh
Zero-point correction 0.042723 Eh
Thermal correction to Energy 0.056162 Eh
Thermal correction to Enthalpy 0.057106 Eh
Thermal correction to Gibbs Free Energy -0.001243 Eh
Sum of electronic and zero-point Energies -936.964636 Eh
Sum of electronic and thermal Energies -936.951197 Eh
Sum of electronic and thermal Enthalpies -936.950253 Eh
Sum of electronic and thermal Free Energies -937.008602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6905 -1.3209 -0.5622 1.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1145 -86.7652 -87.7746 3.8871 0.3340 2.0865

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