GENERAL INFO

Title: 000020785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 I 2 O 3
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: -748.966622352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7705 -3.5961 -2.5314 4.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6024 -129.5403 -132.2285 1.0628 3.3408 2.4708

JOB |

Energies

Energy Value Units
SCF Done: -748.966647178 Eh
Zero-point correction 0.194274 Eh
Thermal correction to Energy 0.212636 Eh
Thermal correction to Enthalpy 0.213580 Eh
Thermal correction to Gibbs Free Energy 0.143683 Eh
Sum of electronic and zero-point Energies -748.772374 Eh
Sum of electronic and thermal Energies -748.754011 Eh
Sum of electronic and thermal Enthalpies -748.753067 Eh
Sum of electronic and thermal Free Energies -748.822965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7664 3.7060 1.0401 4.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1212 -130.5134 -133.2244 -1.2736 -3.1976 0.6151

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