GENERAL INFO

Title: 000038529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 I 3 N 2 O 5
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: -1021.86948417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0168 -0.2405 -2.4435 3.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1727 -169.1265 -178.9307 17.9549 -13.0992 -21.1444

JOB |

Energies

Energy Value Units
SCF Done: -1021.86939458 Eh
Zero-point correction 0.246494 Eh
Thermal correction to Energy 0.272891 Eh
Thermal correction to Enthalpy 0.273835 Eh
Thermal correction to Gibbs Free Energy 0.181608 Eh
Sum of electronic and zero-point Energies -1021.622901 Eh
Sum of electronic and thermal Energies -1021.596503 Eh
Sum of electronic and thermal Enthalpies -1021.595559 Eh
Sum of electronic and thermal Free Energies -1021.687787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0735 0.5017 -2.3297 3.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0641 -163.4157 -187.8392 17.5817 -12.0510 -17.0851

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