GENERAL INFO

Title: 000281779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6I2N2O2
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: -666.624220014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5239 0.4173 0.1818 1.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8484 -128.3683 -130.0527 5.6232 4.1984 -4.1846

JOB |

Energies

Energy Value Units
SCF Done: -666.624296484 Eh
Zero-point correction 0.138976 Eh
Thermal correction to Energy 0.154985 Eh
Thermal correction to Enthalpy 0.155929 Eh
Thermal correction to Gibbs Free Energy 0.090792 Eh
Sum of electronic and zero-point Energies -666.485321 Eh
Sum of electronic and thermal Energies -666.469312 Eh
Sum of electronic and thermal Enthalpies -666.468368 Eh
Sum of electronic and thermal Free Energies -666.533505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3197 -0.8870 0.0299 1.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4222 -133.0836 -125.9670 4.9072 0.4465 -2.8818

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