GENERAL INFO

Title: 000014576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -605.170086014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1780 0.5474 0.7656 0.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9964 -119.5747 -134.6722 2.5201 -5.2258 -0.9338

JOB |

Energies

Energy Value Units
SCF Done: -605.170044981 Eh
Zero-point correction 0.116729 Eh
Thermal correction to Energy 0.132673 Eh
Thermal correction to Enthalpy 0.133617 Eh
Thermal correction to Gibbs Free Energy 0.067738 Eh
Sum of electronic and zero-point Energies -605.053316 Eh
Sum of electronic and thermal Energies -605.037372 Eh
Sum of electronic and thermal Enthalpies -605.036428 Eh
Sum of electronic and thermal Free Energies -605.102307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1654 0.4466 0.8312 0.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9953 -119.4136 -134.3857 2.6987 -5.7476 0.9562

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