GENERAL INFO

Title: 000214993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16I4N2O6
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: -1300.51643308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0133 8.6253 8.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5548 -225.4884 -234.8509 7.4790 -0.0146 -0.0232

JOB |

Energies

Energy Value Units
SCF Done: -1300.51640582 Eh
Zero-point correction 0.316399 Eh
Thermal correction to Energy 0.348098 Eh
Thermal correction to Enthalpy 0.349042 Eh
Thermal correction to Gibbs Free Energy 0.244439 Eh
Sum of electronic and zero-point Energies -1300.200007 Eh
Sum of electronic and thermal Energies -1300.168308 Eh
Sum of electronic and thermal Enthalpies -1300.167364 Eh
Sum of electronic and thermal Free Energies -1300.271967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0072 8.6245 8.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1593 -224.8886 -230.7825 8.7440 0.0036 -0.0051

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