GENERAL INFO

Title: 000269094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9I2NO
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: -652.798847901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9162 0.9483 0.0000 5.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2244 -117.7821 -134.6142 9.2879 0.0046 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -652.798840361 Eh
Zero-point correction 0.183580 Eh
Thermal correction to Energy 0.199011 Eh
Thermal correction to Enthalpy 0.199955 Eh
Thermal correction to Gibbs Free Energy 0.138588 Eh
Sum of electronic and zero-point Energies -652.615261 Eh
Sum of electronic and thermal Energies -652.599830 Eh
Sum of electronic and thermal Enthalpies -652.598885 Eh
Sum of electronic and thermal Free Energies -652.660252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5657 -2.0557 0.0000 5.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9827 -119.2480 -134.6154 -0.5288 -0.0034 0.0037

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