GENERAL INFO

Title: 000297146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6INO2
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: -600.452088151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3281 0.8113 -0.0071 6.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2442 -83.6699 -97.7455 0.5267 0.0328 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -600.452135092 Eh
Zero-point correction 0.135460 Eh
Thermal correction to Energy 0.145901 Eh
Thermal correction to Enthalpy 0.146845 Eh
Thermal correction to Gibbs Free Energy 0.097445 Eh
Sum of electronic and zero-point Energies -600.316675 Eh
Sum of electronic and thermal Energies -600.306234 Eh
Sum of electronic and thermal Enthalpies -600.305290 Eh
Sum of electronic and thermal Free Energies -600.354690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1590 -1.6626 -0.0067 6.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2412 -89.0067 -97.7437 9.9232 0.0188 -0.0308

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