GENERAL INFO

Title: 000170064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 13 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: -1729.45766991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3363 1.7959 1.6172 2.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3715 -155.7756 -150.4142 -3.8933 -10.0310 5.7682

JOB |

Energies

Energy Value Units
SCF Done: -1729.45757447 Eh
Zero-point correction 0.154944 Eh
Thermal correction to Energy 0.180461 Eh
Thermal correction to Enthalpy 0.181405 Eh
Thermal correction to Gibbs Free Energy 0.096357 Eh
Sum of electronic and zero-point Energies -1729.302630 Eh
Sum of electronic and thermal Energies -1729.277114 Eh
Sum of electronic and thermal Enthalpies -1729.276170 Eh
Sum of electronic and thermal Free Energies -1729.361218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3575 -0.6353 2.3202 2.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5614 -158.5253 -144.5726 3.8994 8.9060 1.9770

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