GENERAL INFO

Title: 000053468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 I 3 N 1 O 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: -699.730523339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0893 1.3393 -1.8239 2.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5663 -130.7394 -148.4437 3.5998 -18.6780 2.7464

JOB |

Energies

Energy Value Units
SCF Done: -699.730559819 Eh
Zero-point correction 0.160813 Eh
Thermal correction to Energy 0.179860 Eh
Thermal correction to Enthalpy 0.180804 Eh
Thermal correction to Gibbs Free Energy 0.107127 Eh
Sum of electronic and zero-point Energies -699.569747 Eh
Sum of electronic and thermal Energies -699.550700 Eh
Sum of electronic and thermal Enthalpies -699.549756 Eh
Sum of electronic and thermal Free Energies -699.623432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3349 1.4331 -1.5697 2.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1004 -130.5053 -152.5551 5.4213 -15.9625 4.8682

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