GENERAL INFO

Title: 000230103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6INO3
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: -561.417871328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7085 0.3801 -0.0288 3.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4476 -72.6393 -84.4736 8.4653 -1.9137 -1.8623

JOB |

Energies

Energy Value Units
SCF Done: -561.417829077 Eh
Zero-point correction 0.121087 Eh
Thermal correction to Energy 0.132410 Eh
Thermal correction to Enthalpy 0.133354 Eh
Thermal correction to Gibbs Free Energy 0.081616 Eh
Sum of electronic and zero-point Energies -561.296742 Eh
Sum of electronic and thermal Energies -561.285419 Eh
Sum of electronic and thermal Enthalpies -561.284475 Eh
Sum of electronic and thermal Free Energies -561.336213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2944 1.7455 0.0096 3.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4081 -69.3307 -84.7514 -4.5277 0.0009 -0.0086

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