GENERAL INFO

Title: 000012085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6668
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: -431.101848174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0813 1.3559 0.0000 1.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1587 -68.3701 -75.0567 -6.8414 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -431.101851584 Eh
Zero-point correction 0.102007 Eh
Thermal correction to Energy 0.110932 Eh
Thermal correction to Enthalpy 0.111876 Eh
Thermal correction to Gibbs Free Energy 0.065668 Eh
Sum of electronic and zero-point Energies -430.999845 Eh
Sum of electronic and thermal Energies -430.990920 Eh
Sum of electronic and thermal Enthalpies -430.989975 Eh
Sum of electronic and thermal Free Energies -431.036184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0686 -1.3566 0.0000 1.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2486 -68.5731 -75.0567 -9.0115 0.0002 -0.0003

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