GENERAL INFO

Title: 000011845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 I 3
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: -264.370261484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.0423 -0.0001 2.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0354 -85.7806 -100.3319 -0.0007 -0.0003 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -264.370261488 Eh
Zero-point correction 0.067152 Eh
Thermal correction to Energy 0.076495 Eh
Thermal correction to Enthalpy 0.077439 Eh
Thermal correction to Gibbs Free Energy 0.027490 Eh
Sum of electronic and zero-point Energies -264.303109 Eh
Sum of electronic and thermal Energies -264.293766 Eh
Sum of electronic and thermal Enthalpies -264.292822 Eh
Sum of electronic and thermal Free Energies -264.342772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.0423 0.0001 2.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0354 -81.4847 -100.3319 0.0005 -0.0003 0.0006

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