GENERAL INFO

Title: 000070862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 I 2 O 4
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: -862.166782844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6718 0.4982 0.0324 1.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3132 -151.0999 -141.7802 7.5784 -0.0103 -0.1918

JOB |

Energies

Energy Value Units
SCF Done: -862.166795011 Eh
Zero-point correction 0.204450 Eh
Thermal correction to Energy 0.223149 Eh
Thermal correction to Enthalpy 0.224093 Eh
Thermal correction to Gibbs Free Energy 0.151852 Eh
Sum of electronic and zero-point Energies -861.962345 Eh
Sum of electronic and thermal Energies -861.943646 Eh
Sum of electronic and thermal Enthalpies -861.942702 Eh
Sum of electronic and thermal Free Energies -862.014943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6668 0.0342 -0.5147 1.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9365 -141.7823 -151.7016 0.0323 -7.8194 0.2477

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