GENERAL INFO

Title: 000293029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8I2O4
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: -861.017194769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0023 -3.4758 3.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3640 -142.7891 -141.0999 -17.8137 0.0116 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -861.017218151 Eh
Zero-point correction 0.183727 Eh
Thermal correction to Energy 0.202423 Eh
Thermal correction to Enthalpy 0.203367 Eh
Thermal correction to Gibbs Free Energy 0.131287 Eh
Sum of electronic and zero-point Energies -860.833491 Eh
Sum of electronic and thermal Energies -860.814795 Eh
Sum of electronic and thermal Enthalpies -860.813851 Eh
Sum of electronic and thermal Free Energies -860.885931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 3.4766 3.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0483 -140.1078 -135.5532 18.0174 -0.0003 0.0000

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