GENERAL INFO

Title: 000219190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12I2O3
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: -864.332605665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6240 0.5352 0.7121 1.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7266 -147.1666 -146.0639 -4.4433 3.1113 -0.7339

JOB |

Energies

Energy Value Units
SCF Done: -864.332580664 Eh
Zero-point correction 0.235541 Eh
Thermal correction to Energy 0.254617 Eh
Thermal correction to Enthalpy 0.255561 Eh
Thermal correction to Gibbs Free Energy 0.183293 Eh
Sum of electronic and zero-point Energies -864.097039 Eh
Sum of electronic and thermal Energies -864.077964 Eh
Sum of electronic and thermal Enthalpies -864.077019 Eh
Sum of electronic and thermal Free Energies -864.149288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7613 0.3151 -0.4785 1.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2423 -144.8362 -148.2774 3.9155 3.9862 -0.1154

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