GENERAL INFO

Title: 000052380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 I 3 O 6
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: -1100.59357153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1033 -2.8441 0.4109 3.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9780 -203.8592 -173.4554 -1.2906 -0.2330 3.9682

JOB |

Energies

Energy Value Units
SCF Done: -1100.59341969 Eh
Zero-point correction 0.235507 Eh
Thermal correction to Energy 0.260128 Eh
Thermal correction to Enthalpy 0.261072 Eh
Thermal correction to Gibbs Free Energy 0.172591 Eh
Sum of electronic and zero-point Energies -1100.357913 Eh
Sum of electronic and thermal Energies -1100.333292 Eh
Sum of electronic and thermal Enthalpies -1100.332347 Eh
Sum of electronic and thermal Free Energies -1100.420828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7596 -2.1032 0.7976 3.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0254 -198.2084 -174.0083 -16.0160 -1.2062 6.8682

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