GENERAL INFO

Title: 000291956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8INO4
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: -713.873743659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6341 2.0241 1.2553 4.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0787 -93.1594 -103.5206 17.2902 -3.0643 6.3134

JOB |

Energies

Energy Value Units
SCF Done: -713.873760569 Eh
Zero-point correction 0.157860 Eh
Thermal correction to Energy 0.172729 Eh
Thermal correction to Enthalpy 0.173673 Eh
Thermal correction to Gibbs Free Energy 0.112182 Eh
Sum of electronic and zero-point Energies -713.715900 Eh
Sum of electronic and thermal Energies -713.701032 Eh
Sum of electronic and thermal Enthalpies -713.700088 Eh
Sum of electronic and thermal Free Energies -713.761579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8139 1.9649 0.6893 4.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2282 -86.7555 -105.8228 12.7017 -6.1084 5.8706

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