GENERAL INFO

Title: 000067917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 9 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: -1061.42120169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6696 0.9227 -1.6301 1.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9002 -93.4350 -88.6520 1.9058 -4.8957 -2.7570

JOB |

Energies

Energy Value Units
SCF Done: -1061.42131517 Eh
Zero-point correction 0.044914 Eh
Thermal correction to Energy 0.059060 Eh
Thermal correction to Enthalpy 0.060004 Eh
Thermal correction to Gibbs Free Energy 0.002047 Eh
Sum of electronic and zero-point Energies -1061.376401 Eh
Sum of electronic and thermal Energies -1061.362255 Eh
Sum of electronic and thermal Enthalpies -1061.361311 Eh
Sum of electronic and thermal Free Energies -1061.419268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4380 -1.3291 -0.3536 1.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3255 -93.4278 -94.3229 3.0271 1.9079 0.6479

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