GENERAL INFO

Title: 000011350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 I 2 O 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: -826.294236551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5298 2.2795 1.3142 3.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0762 -139.2758 -144.6551 4.7368 6.0605 1.2262

JOB |

Energies

Energy Value Units
SCF Done: -826.294267673 Eh
Zero-point correction 0.230523 Eh
Thermal correction to Energy 0.249856 Eh
Thermal correction to Enthalpy 0.250800 Eh
Thermal correction to Gibbs Free Energy 0.177163 Eh
Sum of electronic and zero-point Energies -826.063744 Eh
Sum of electronic and thermal Energies -826.044412 Eh
Sum of electronic and thermal Enthalpies -826.043468 Eh
Sum of electronic and thermal Free Energies -826.117104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4514 2.6787 0.3707 3.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3542 -139.8177 -144.6627 2.1792 3.3250 -0.9221

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