GENERAL INFO

Title: 000023449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 I 4 N 1 O 4
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: -939.092756562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0508 -1.0859 -1.5056 3.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5505 -193.0954 -189.2901 2.0409 -6.6644 -6.1761

JOB |

Energies

Energy Value Units
SCF Done: -939.092847940 Eh
Zero-point correction 0.199792 Eh
Thermal correction to Energy 0.224246 Eh
Thermal correction to Enthalpy 0.225190 Eh
Thermal correction to Gibbs Free Energy 0.136419 Eh
Sum of electronic and zero-point Energies -938.893056 Eh
Sum of electronic and thermal Energies -938.868602 Eh
Sum of electronic and thermal Enthalpies -938.867658 Eh
Sum of electronic and thermal Free Energies -938.956429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1632 -0.7724 1.4678 3.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7942 -191.3539 -191.4937 -3.6338 -6.1221 6.5894

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