GENERAL INFO

Title: 000064850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 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: -1295.22540155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0196 -2.6925 -5.4129 6.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.6136 -224.1169 -222.1397 -17.6480 13.5974 8.5094

JOB |

Energies

Energy Value Units
SCF Done: -1295.22498549 Eh
Zero-point correction 0.405430 Eh
Thermal correction to Energy 0.439091 Eh
Thermal correction to Enthalpy 0.440035 Eh
Thermal correction to Gibbs Free Energy 0.331103 Eh
Sum of electronic and zero-point Energies -1294.819555 Eh
Sum of electronic and thermal Energies -1294.785895 Eh
Sum of electronic and thermal Enthalpies -1294.784951 Eh
Sum of electronic and thermal Free Energies -1294.893883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9426 5.0837 3.2914 6.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3277 -231.5975 -224.7175 9.4240 -17.9648 9.6070

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