GENERAL INFO

Title: 000049807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 I 3 N 2 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: -946.729256063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0407 0.1846 -2.1332 3.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9948 -158.4264 -175.2549 4.2199 25.9063 -0.2466

JOB |

Energies

Energy Value Units
SCF Done: -946.729227079 Eh
Zero-point correction 0.241827 Eh
Thermal correction to Energy 0.266567 Eh
Thermal correction to Enthalpy 0.267512 Eh
Thermal correction to Gibbs Free Energy 0.181262 Eh
Sum of electronic and zero-point Energies -946.487400 Eh
Sum of electronic and thermal Energies -946.462660 Eh
Sum of electronic and thermal Enthalpies -946.461716 Eh
Sum of electronic and thermal Free Energies -946.547965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8279 0.4871 2.3671 3.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0764 -158.3661 -178.5452 -2.2868 23.0295 -2.2982

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