GENERAL INFO

Title: 000245735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12INO4
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: -944.627744611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5611 0.6834 -0.0789 2.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5196 -136.6474 -133.7115 -5.7508 5.7175 -3.1262

JOB |

Energies

Energy Value Units
SCF Done: -944.627686919 Eh
Zero-point correction 0.238337 Eh
Thermal correction to Energy 0.257578 Eh
Thermal correction to Enthalpy 0.258522 Eh
Thermal correction to Gibbs Free Energy 0.184065 Eh
Sum of electronic and zero-point Energies -944.389350 Eh
Sum of electronic and thermal Energies -944.370109 Eh
Sum of electronic and thermal Enthalpies -944.369165 Eh
Sum of electronic and thermal Free Energies -944.443622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5484 -0.3037 0.6682 2.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9565 -132.2129 -138.2037 -7.9420 0.1419 -1.1793

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