GENERAL INFO

Title: 000118555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 F 4 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: -564.427736931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4085 -2.7317 0.7699 3.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5858 -64.0134 -65.2765 1.8277 -2.3555 1.8026

JOB |

Energies

Energy Value Units
SCF Done: -564.427719376 Eh
Zero-point correction 0.063455 Eh
Thermal correction to Energy 0.073233 Eh
Thermal correction to Enthalpy 0.074177 Eh
Thermal correction to Gibbs Free Energy 0.026117 Eh
Sum of electronic and zero-point Energies -564.364264 Eh
Sum of electronic and thermal Energies -564.354486 Eh
Sum of electronic and thermal Enthalpies -564.353542 Eh
Sum of electronic and thermal Free Energies -564.401602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3416 3.4690 1.3066 3.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4082 -62.0272 -66.0205 4.2224 4.0108 1.0783

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