GENERAL INFO

Title: 000152256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 I 3 O 2
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: -414.668863181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7191 0.1840 -0.0002 1.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6843 -97.8149 -111.1020 5.7518 0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -414.668869175 Eh
Zero-point correction 0.074678 Eh
Thermal correction to Energy 0.086345 Eh
Thermal correction to Enthalpy 0.087289 Eh
Thermal correction to Gibbs Free Energy 0.032416 Eh
Sum of electronic and zero-point Energies -414.594191 Eh
Sum of electronic and thermal Energies -414.582524 Eh
Sum of electronic and thermal Enthalpies -414.581580 Eh
Sum of electronic and thermal Free Energies -414.636453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7167 0.2044 -0.0002 1.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5957 -97.8895 -111.1018 5.5300 0.0003 -0.0004

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