GENERAL INFO

Title: 000089965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -393.016288335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1718 1.0520 0.0003 1.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8746 -50.4057 -70.9135 8.0787 -0.0025 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -393.016327919 Eh
Zero-point correction 0.094982 Eh
Thermal correction to Energy 0.103612 Eh
Thermal correction to Enthalpy 0.104556 Eh
Thermal correction to Gibbs Free Energy 0.060080 Eh
Sum of electronic and zero-point Energies -392.921346 Eh
Sum of electronic and thermal Energies -392.912716 Eh
Sum of electronic and thermal Enthalpies -392.911772 Eh
Sum of electronic and thermal Free Energies -392.956248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5188 0.4147 0.0003 1.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3678 -47.8412 -70.9144 -4.2682 -0.0027 -0.0009

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