GENERAL INFO

Title: 000207409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 I 4 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: -1188.48451543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3150 -1.7509 -6.2738 6.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.1828 -212.1550 -233.1145 -4.6475 5.8236 -7.0689

JOB |

Energies

Energy Value Units
SCF Done: -1188.48439520 Eh
Zero-point correction 0.327531 Eh
Thermal correction to Energy 0.358764 Eh
Thermal correction to Enthalpy 0.359709 Eh
Thermal correction to Gibbs Free Energy 0.256112 Eh
Sum of electronic and zero-point Energies -1188.156864 Eh
Sum of electronic and thermal Energies -1188.125631 Eh
Sum of electronic and thermal Enthalpies -1188.124687 Eh
Sum of electronic and thermal Free Energies -1188.228283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2226 0.4155 6.5051 6.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0060 -211.3427 -231.4440 7.6684 5.5352 -1.6627

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