GENERAL INFO

Title: 000006941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 I 1 O 2
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: -431.092085966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2761 2.1955 -0.0073 3.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1614 -67.5159 -75.0581 5.4271 0.7004 0.5153

JOB |

Energies

Energy Value Units
SCF Done: -431.092061560 Eh
Zero-point correction 0.101848 Eh
Thermal correction to Energy 0.110782 Eh
Thermal correction to Enthalpy 0.111726 Eh
Thermal correction to Gibbs Free Energy 0.065128 Eh
Sum of electronic and zero-point Energies -430.990214 Eh
Sum of electronic and thermal Energies -430.981280 Eh
Sum of electronic and thermal Enthalpies -430.980335 Eh
Sum of electronic and thermal Free Energies -431.026934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6347 -1.7499 -0.0201 3.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3354 -60.9882 -75.1099 1.9103 0.0838 -0.0918

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