GENERAL INFO

Title: 000005803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 I 3 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: -872.994369605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1175 1.1010 1.3441 3.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7485 -155.9203 -168.1379 2.5958 5.3480 1.5591

JOB |

Energies

Energy Value Units
SCF Done: -872.994272938 Eh
Zero-point correction 0.194353 Eh
Thermal correction to Energy 0.215541 Eh
Thermal correction to Enthalpy 0.216485 Eh
Thermal correction to Gibbs Free Energy 0.135220 Eh
Sum of electronic and zero-point Energies -872.799920 Eh
Sum of electronic and thermal Energies -872.778732 Eh
Sum of electronic and thermal Enthalpies -872.777788 Eh
Sum of electronic and thermal Free Energies -872.859053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3726 0.4889 2.6212 3.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8150 -167.8715 -152.8848 -3.7587 -6.5019 -2.6858

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