GENERAL INFO

Title: 000011127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7441
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: -645.614131279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8393 0.2644 2.9120 3.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5865 -128.0746 -145.4181 -1.4859 5.6053 -3.7528

JOB |

Energies

Energy Value Units
SCF Done: -645.614283482 Eh
Zero-point correction 0.167076 Eh
Thermal correction to Energy 0.184990 Eh
Thermal correction to Enthalpy 0.185934 Eh
Thermal correction to Gibbs Free Energy 0.115594 Eh
Sum of electronic and zero-point Energies -645.447207 Eh
Sum of electronic and thermal Energies -645.429293 Eh
Sum of electronic and thermal Enthalpies -645.428349 Eh
Sum of electronic and thermal Free Energies -645.498689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6014 -0.3773 2.9582 3.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1650 -127.5226 -143.9818 -3.1061 9.9404 0.3894

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