GENERAL INFO

Title: 000056129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 I 3 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: -645.621780072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9497 -1.0938 1.8773 3.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9588 -129.0985 -142.4661 -4.5203 4.4415 0.1977

JOB |

Energies

Energy Value Units
SCF Done: -645.621767638 Eh
Zero-point correction 0.167443 Eh
Thermal correction to Energy 0.185432 Eh
Thermal correction to Enthalpy 0.186376 Eh
Thermal correction to Gibbs Free Energy 0.114989 Eh
Sum of electronic and zero-point Energies -645.454325 Eh
Sum of electronic and thermal Energies -645.436335 Eh
Sum of electronic and thermal Enthalpies -645.435391 Eh
Sum of electronic and thermal Free Energies -645.506779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9502 2.7969 -1.3412 3.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6840 -120.0969 -142.6513 8.8036 -4.8475 0.7254

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