GENERAL INFO

Title: 000214994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20I4N2O6
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: -1302.92534121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 0.0387 -6.0113 6.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0048 -218.2333 -254.5191 3.3495 0.0402 0.1842

JOB |

Energies

Energy Value Units
SCF Done: -1302.92496540 Eh
Zero-point correction 0.357590 Eh
Thermal correction to Energy 0.391045 Eh
Thermal correction to Enthalpy 0.391989 Eh
Thermal correction to Gibbs Free Energy 0.283267 Eh
Sum of electronic and zero-point Energies -1302.567376 Eh
Sum of electronic and thermal Energies -1302.533920 Eh
Sum of electronic and thermal Enthalpies -1302.532976 Eh
Sum of electronic and thermal Free Energies -1302.641698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 0.0039 6.0147 6.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6617 -218.5559 -249.7258 -0.2572 0.0005 0.0241

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