GENERAL INFO

Title: 000276885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174394
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: -714.006116355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6681 0.8903 -1.5628 3.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6222 -89.7780 -106.5629 -10.5249 -0.0165 2.7529

JOB |

Energies

Energy Value Units
SCF Done: -714.006249155 Eh
Zero-point correction 0.160274 Eh
Thermal correction to Energy 0.174609 Eh
Thermal correction to Enthalpy 0.175553 Eh
Thermal correction to Gibbs Free Energy 0.115491 Eh
Sum of electronic and zero-point Energies -713.845975 Eh
Sum of electronic and thermal Energies -713.831640 Eh
Sum of electronic and thermal Enthalpies -713.830696 Eh
Sum of electronic and thermal Free Energies -713.890758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7116 -0.9757 -1.4303 3.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3434 -86.4432 -106.7722 -8.7145 -3.8538 1.1892

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