GENERAL INFO

Title: 000042300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 I 1 O 1
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: -357.117452841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4203 0.8594 1.7227 3.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3479 -61.0099 -72.7611 4.7689 -5.1519 -2.3087

JOB |

Energies

Energy Value Units
SCF Done: -357.117421963 Eh
Zero-point correction 0.119359 Eh
Thermal correction to Energy 0.127413 Eh
Thermal correction to Enthalpy 0.128357 Eh
Thermal correction to Gibbs Free Energy 0.084627 Eh
Sum of electronic and zero-point Energies -356.998063 Eh
Sum of electronic and thermal Energies -356.990009 Eh
Sum of electronic and thermal Enthalpies -356.989065 Eh
Sum of electronic and thermal Free Energies -357.032795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5976 0.0809 -1.6762 3.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9859 -57.9478 -72.8618 -3.8619 -6.3640 3.1901

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