GENERAL INFO

Title: 000022792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 I 2 O 3
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: -829.886357245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8729 -2.6290 0.8930 3.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0365 -145.7621 -147.7880 -4.8671 4.3886 2.6955

JOB |

Energies

Energy Value Units
SCF Done: -829.886425771 Eh
Zero-point correction 0.298584 Eh
Thermal correction to Energy 0.319313 Eh
Thermal correction to Enthalpy 0.320257 Eh
Thermal correction to Gibbs Free Energy 0.244106 Eh
Sum of electronic and zero-point Energies -829.587841 Eh
Sum of electronic and thermal Energies -829.567113 Eh
Sum of electronic and thermal Enthalpies -829.566169 Eh
Sum of electronic and thermal Free Energies -829.642320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8795 2.7575 0.2581 3.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1065 -147.9250 -146.4809 -1.9099 -2.8305 -3.0280

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