GENERAL INFO

Title: 000231755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139813
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: -674.622525291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1003 3.0656 -1.9865 4.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1773 -99.4939 -100.0490 -2.5032 -5.4635 -0.6858

JOB |

Energies

Energy Value Units
SCF Done: -674.622631568 Eh
Zero-point correction 0.129693 Eh
Thermal correction to Energy 0.143230 Eh
Thermal correction to Enthalpy 0.144174 Eh
Thermal correction to Gibbs Free Energy 0.086567 Eh
Sum of electronic and zero-point Energies -674.492939 Eh
Sum of electronic and thermal Energies -674.479402 Eh
Sum of electronic and thermal Enthalpies -674.478458 Eh
Sum of electronic and thermal Free Energies -674.536065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6636 -2.4795 -2.1258 4.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5623 -73.5165 -100.1666 -3.4905 -0.8966 -4.8438

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