GENERAL INFO

Title: 000074888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 13 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: -1615.07299496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1078 0.5448 -0.1816 1.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8803 -144.1362 -141.6788 0.0119 -0.1238 0.2997

JOB |

Energies

Energy Value Units
SCF Done: -1615.07310906 Eh
Zero-point correction 0.123642 Eh
Thermal correction to Energy 0.146501 Eh
Thermal correction to Enthalpy 0.147446 Eh
Thermal correction to Gibbs Free Energy 0.068880 Eh
Sum of electronic and zero-point Energies -1614.949467 Eh
Sum of electronic and thermal Energies -1614.926608 Eh
Sum of electronic and thermal Enthalpies -1614.925664 Eh
Sum of electronic and thermal Free Energies -1615.004229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1852 -0.3645 0.1332 1.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8272 -144.1220 -141.6494 -1.4872 0.3538 0.1385

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