GENERAL INFO

Title: 000029756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22233
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: -946.729739255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1301 2.8003 5.2308 6.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3048 -155.6435 -178.8779 -5.6848 5.4159 17.0531

JOB |

Energies

Energy Value Units
SCF Done: -946.729727334 Eh
Zero-point correction 0.241212 Eh
Thermal correction to Energy 0.266899 Eh
Thermal correction to Enthalpy 0.267843 Eh
Thermal correction to Gibbs Free Energy 0.177336 Eh
Sum of electronic and zero-point Energies -946.488515 Eh
Sum of electronic and thermal Energies -946.462829 Eh
Sum of electronic and thermal Enthalpies -946.461885 Eh
Sum of electronic and thermal Free Energies -946.552392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3930 3.2930 -4.8687 6.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0638 -151.4081 -185.2733 3.2614 5.5557 -14.4654

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