GENERAL INFO

Title: 000280553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6I4O3
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: -807.455356463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0557 -0.4388 -2.1534 2.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0403 -164.4423 -179.9761 4.4541 -1.0480 4.8355

JOB |

Energies

Energy Value Units
SCF Done: -807.455339349 Eh
Zero-point correction 0.156720 Eh
Thermal correction to Energy 0.178163 Eh
Thermal correction to Enthalpy 0.179107 Eh
Thermal correction to Gibbs Free Energy 0.098720 Eh
Sum of electronic and zero-point Energies -807.298619 Eh
Sum of electronic and thermal Energies -807.277176 Eh
Sum of electronic and thermal Enthalpies -807.276232 Eh
Sum of electronic and thermal Free Energies -807.356619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7565 -0.1062 2.3149 2.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9597 -166.5956 -178.8676 -0.5951 7.5404 -3.3584

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