GENERAL INFO

Title: 000130465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 I 1 O 9 P 1
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: -1225.13921543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8562 -0.7425 2.0198 5.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1341 -119.7081 -123.4765 -2.4661 -0.4900 -6.9051

JOB |

Energies

Energy Value Units
SCF Done: -1225.13933146 Eh
Zero-point correction 0.171164 Eh
Thermal correction to Energy 0.190519 Eh
Thermal correction to Enthalpy 0.191463 Eh
Thermal correction to Gibbs Free Energy 0.119794 Eh
Sum of electronic and zero-point Energies -1224.968167 Eh
Sum of electronic and thermal Energies -1224.948813 Eh
Sum of electronic and thermal Enthalpies -1224.947868 Eh
Sum of electronic and thermal Free Energies -1225.019538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4459 2.0457 -2.0673 5.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2938 -115.6241 -120.7971 6.2695 -1.2237 5.1253

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