GENERAL INFO

Title: 000198621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 I 2 O 4
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: -979.925423914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6631 0.8605 -1.2280 1.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5511 -162.7953 -168.2998 -7.5983 6.4313 -1.1285

JOB |

Energies

Energy Value Units
SCF Done: -979.925398648 Eh
Zero-point correction 0.287341 Eh
Thermal correction to Energy 0.310700 Eh
Thermal correction to Enthalpy 0.311645 Eh
Thermal correction to Gibbs Free Energy 0.225633 Eh
Sum of electronic and zero-point Energies -979.638058 Eh
Sum of electronic and thermal Energies -979.614698 Eh
Sum of electronic and thermal Enthalpies -979.613754 Eh
Sum of electronic and thermal Free Energies -979.699766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4991 1.0705 1.1361 1.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3318 -168.0634 -159.4279 -6.5700 -11.6723 1.5676

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