GENERAL INFO

Title: 000074884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 F 15 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: -1852.63512718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0882 -0.5304 0.2762 1.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9063 -160.7601 -159.1601 0.0792 0.0270 1.0994

JOB |

Energies

Energy Value Units
SCF Done: -1852.63506330 Eh
Zero-point correction 0.134413 Eh
Thermal correction to Energy 0.160397 Eh
Thermal correction to Enthalpy 0.161341 Eh
Thermal correction to Gibbs Free Energy 0.075343 Eh
Sum of electronic and zero-point Energies -1852.500651 Eh
Sum of electronic and thermal Energies -1852.474666 Eh
Sum of electronic and thermal Enthalpies -1852.473722 Eh
Sum of electronic and thermal Free Energies -1852.559720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1521 -0.4582 0.0807 1.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6554 -161.3321 -158.6460 1.4123 -0.0342 0.3724

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