GENERAL INFO

Title: 000033978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 F 7 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: -823.868430396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -1.8738 -0.8218 2.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6374 -68.7291 -76.2079 -0.0017 0.0071 3.0281

JOB |

Energies

Energy Value Units
SCF Done: -823.868362929 Eh
Zero-point correction 0.034060 Eh
Thermal correction to Energy 0.045204 Eh
Thermal correction to Enthalpy 0.046148 Eh
Thermal correction to Gibbs Free Energy -0.005326 Eh
Sum of electronic and zero-point Energies -823.834303 Eh
Sum of electronic and thermal Energies -823.823159 Eh
Sum of electronic and thermal Enthalpies -823.822214 Eh
Sum of electronic and thermal Free Energies -823.873689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0049 -0.0016 0.4085 2.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2107 -77.6378 -77.1444 0.0013 0.8231 0.0069

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