GENERAL INFO

Title: 000271256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4F6I2
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: -814.056779098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0114 -1.0381 0.0005 1.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1520 -105.8058 -102.0720 -0.0036 7.3417 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -814.056834484 Eh
Zero-point correction 0.088370 Eh
Thermal correction to Energy 0.102826 Eh
Thermal correction to Enthalpy 0.103771 Eh
Thermal correction to Gibbs Free Energy 0.042398 Eh
Sum of electronic and zero-point Energies -813.968465 Eh
Sum of electronic and thermal Energies -813.954008 Eh
Sum of electronic and thermal Enthalpies -813.953064 Eh
Sum of electronic and thermal Free Energies -814.014437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0116 -1.0380 -0.0009 1.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8190 -107.5851 -104.4049 -0.0222 7.1388 -0.0057

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