GENERAL INFO

Title: 000006237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -902.394440726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0785 -2.9331 2.1678 3.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6917 -150.2159 -155.8918 -5.6554 3.5210 -0.6271

JOB |

Energies

Energy Value Units
SCF Done: -902.394416059 Eh
Zero-point correction 0.241508 Eh
Thermal correction to Energy 0.262017 Eh
Thermal correction to Enthalpy 0.262961 Eh
Thermal correction to Gibbs Free Energy 0.188098 Eh
Sum of electronic and zero-point Energies -902.152908 Eh
Sum of electronic and thermal Energies -902.132399 Eh
Sum of electronic and thermal Enthalpies -902.131455 Eh
Sum of electronic and thermal Free Energies -902.206318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8223 3.3320 0.2073 3.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7432 -151.1680 -154.1333 1.3895 -0.1428 3.0829

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