GENERAL INFO

Title: 000009304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 I 2 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: -572.330315408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9219 0.1042 -2.8495 9.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0229 -96.3499 -107.3881 -0.0948 1.1574 0.0295

JOB |

Energies

Energy Value Units
SCF Done: -572.330317544 Eh
Zero-point correction 0.111443 Eh
Thermal correction to Energy 0.124585 Eh
Thermal correction to Enthalpy 0.125529 Eh
Thermal correction to Gibbs Free Energy 0.066131 Eh
Sum of electronic and zero-point Energies -572.218874 Eh
Sum of electronic and thermal Energies -572.205733 Eh
Sum of electronic and thermal Enthalpies -572.204789 Eh
Sum of electronic and thermal Free Energies -572.264187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0526 8.9587 -2.7332 9.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3495 -87.4974 -107.0706 0.0572 0.0741 -2.2916

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