GENERAL INFO

Title: 000058830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -622.539190663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9526 0.6603 0.0003 2.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3778 -93.1624 -106.2463 -3.6234 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -622.539048808 Eh
Zero-point correction 0.153377 Eh
Thermal correction to Energy 0.165067 Eh
Thermal correction to Enthalpy 0.166011 Eh
Thermal correction to Gibbs Free Energy 0.113513 Eh
Sum of electronic and zero-point Energies -622.385672 Eh
Sum of electronic and thermal Energies -622.373982 Eh
Sum of electronic and thermal Enthalpies -622.373037 Eh
Sum of electronic and thermal Free Energies -622.425535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0212 0.4064 -0.0003 2.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6688 -92.0976 -106.2486 2.7598 0.0008 0.0000

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