GENERAL INFO

Title: 000207385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 I 4 N 2 O 6
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: -1301.71694174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9516 -2.4809 -6.7721 7.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1373 -228.5381 -237.6622 -4.2655 16.6413 -7.2573

JOB |

Energies

Energy Value Units
SCF Done: -1301.71712474 Eh
Zero-point correction 0.336862 Eh
Thermal correction to Energy 0.370448 Eh
Thermal correction to Enthalpy 0.371392 Eh
Thermal correction to Gibbs Free Energy 0.260484 Eh
Sum of electronic and zero-point Energies -1301.380263 Eh
Sum of electronic and thermal Energies -1301.346677 Eh
Sum of electronic and thermal Enthalpies -1301.345733 Eh
Sum of electronic and thermal Free Energies -1301.456640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9429 -0.4747 7.1977 7.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1279 -225.6919 -237.8935 8.1231 14.1900 2.0783

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