GENERAL INFO

Title: 000031699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 I 3 N 1 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: -1123.33411310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5721 -0.9381 -1.6645 4.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0004 -189.0673 -206.9011 -6.5527 15.4381 4.0694

JOB |

Energies

Energy Value Units
SCF Done: -1123.33396695 Eh
Zero-point correction 0.326039 Eh
Thermal correction to Energy 0.355469 Eh
Thermal correction to Enthalpy 0.356413 Eh
Thermal correction to Gibbs Free Energy 0.258248 Eh
Sum of electronic and zero-point Energies -1123.007928 Eh
Sum of electronic and thermal Energies -1122.978498 Eh
Sum of electronic and thermal Enthalpies -1122.977554 Eh
Sum of electronic and thermal Free Energies -1123.075719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1310 -1.4973 2.0986 4.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1864 -192.1727 -201.3574 9.4770 17.0741 -4.2710

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