GENERAL INFO

Title: 000110092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 F 5 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: -664.830967290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2511 0.4736 -0.0056 1.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8178 -72.4422 -72.8663 0.8662 -0.0026 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -664.831025987 Eh
Zero-point correction 0.079877 Eh
Thermal correction to Energy 0.090697 Eh
Thermal correction to Enthalpy 0.091641 Eh
Thermal correction to Gibbs Free Energy 0.040224 Eh
Sum of electronic and zero-point Energies -664.751149 Eh
Sum of electronic and thermal Energies -664.740329 Eh
Sum of electronic and thermal Enthalpies -664.739385 Eh
Sum of electronic and thermal Free Energies -664.790802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2989 -0.3220 -0.0011 1.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8103 -72.3571 -72.8667 0.9208 -0.0022 -0.0055

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