GENERAL INFO

Title: 000118743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 I 4 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: -620.541212332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7991 -0.0672 -1.8377 2.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0723 -147.5564 -167.6779 -0.6645 2.1501 -3.3860

JOB |

Energies

Energy Value Units
SCF Done: -620.541128282 Eh
Zero-point correction 0.180093 Eh
Thermal correction to Energy 0.200556 Eh
Thermal correction to Enthalpy 0.201500 Eh
Thermal correction to Gibbs Free Energy 0.122076 Eh
Sum of electronic and zero-point Energies -620.361035 Eh
Sum of electronic and thermal Energies -620.340572 Eh
Sum of electronic and thermal Enthalpies -620.339628 Eh
Sum of electronic and thermal Free Energies -620.419053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5627 -0.0478 2.0441 2.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0707 -146.4507 -167.9918 2.3781 -4.8388 -0.3067

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