GENERAL INFO

Title: 000015082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -739.004025055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8935 1.8507 -1.5795 3.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9477 -136.0997 -157.4824 -9.8219 16.2236 -4.4158

JOB |

Energies

Energy Value Units
SCF Done: -739.003988942 Eh
Zero-point correction 0.190470 Eh
Thermal correction to Energy 0.210419 Eh
Thermal correction to Enthalpy 0.211363 Eh
Thermal correction to Gibbs Free Energy 0.133917 Eh
Sum of electronic and zero-point Energies -738.813519 Eh
Sum of electronic and thermal Energies -738.793570 Eh
Sum of electronic and thermal Enthalpies -738.792626 Eh
Sum of electronic and thermal Free Energies -738.870072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6823 2.3937 -1.1666 3.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3730 -130.3211 -158.8514 -14.0052 12.8170 -1.0713

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