GENERAL INFO

Title: 000016279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 I 2 N 2 O 1
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: -673.610300810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2024 -3.7342 -1.1578 4.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8806 -143.9174 -133.0717 18.2576 4.7434 2.3711

JOB |

Energies

Energy Value Units
SCF Done: -673.610286338 Eh
Zero-point correction 0.260716 Eh
Thermal correction to Energy 0.278810 Eh
Thermal correction to Enthalpy 0.279755 Eh
Thermal correction to Gibbs Free Energy 0.208071 Eh
Sum of electronic and zero-point Energies -673.349571 Eh
Sum of electronic and thermal Energies -673.331476 Eh
Sum of electronic and thermal Enthalpies -673.330532 Eh
Sum of electronic and thermal Free Energies -673.402215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5484 -3.8800 1.1735 4.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5109 -133.8055 -133.1132 -26.1311 6.4443 -3.4933

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