GENERAL INFO

Title: 000170065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 F 17 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: -2204.57460692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0942 2.2353 0.3023 2.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3966 -181.4241 -187.4645 7.9779 5.3220 5.1093

JOB |

Energies

Energy Value Units
SCF Done: -2204.57452302 Eh
Zero-point correction 0.176461 Eh
Thermal correction to Energy 0.208179 Eh
Thermal correction to Enthalpy 0.209123 Eh
Thermal correction to Gibbs Free Energy 0.110427 Eh
Sum of electronic and zero-point Energies -2204.398062 Eh
Sum of electronic and thermal Energies -2204.366344 Eh
Sum of electronic and thermal Enthalpies -2204.365400 Eh
Sum of electronic and thermal Free Energies -2204.464096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0345 -0.7956 2.1124 2.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3885 -190.7363 -178.4838 -0.3937 -7.6141 2.1996

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