GENERAL INFO

Title: 000297884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6INO4
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: -674.629298651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3288 -4.7825 0.5637 6.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1122 -96.9756 -96.0284 4.3756 1.4346 1.6930

JOB |

Energies

Energy Value Units
SCF Done: -674.629273768 Eh
Zero-point correction 0.130149 Eh
Thermal correction to Energy 0.143660 Eh
Thermal correction to Enthalpy 0.144604 Eh
Thermal correction to Gibbs Free Energy 0.086943 Eh
Sum of electronic and zero-point Energies -674.499124 Eh
Sum of electronic and thermal Energies -674.485614 Eh
Sum of electronic and thermal Enthalpies -674.484670 Eh
Sum of electronic and thermal Free Energies -674.542331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9549 -5.7614 -0.0741 6.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7063 -102.5103 -95.6882 -4.7203 2.0815 0.9024

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