GENERAL INFO

Title: 000065386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 I 1 N 3 O 13 P 3
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: -2527.36218382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4382 -6.8926 -5.4746 16.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6728 -179.4747 -223.5000 -3.4654 -2.4259 -30.0631

JOB |

Energies

Energy Value Units
SCF Done: -2527.36208163 Eh
Zero-point correction 0.283496 Eh
Thermal correction to Energy 0.314705 Eh
Thermal correction to Enthalpy 0.315649 Eh
Thermal correction to Gibbs Free Energy 0.219382 Eh
Sum of electronic and zero-point Energies -2527.078586 Eh
Sum of electronic and thermal Energies -2527.047376 Eh
Sum of electronic and thermal Enthalpies -2527.046432 Eh
Sum of electronic and thermal Free Energies -2527.142699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9212 -1.8915 11.6287 16.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6057 -221.5831 -179.8117 -18.5072 -34.0647 -3.0698

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