GENERAL INFO

Title: 000255058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H2I4N2O2
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: -610.951830484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2181 -1.1400 -0.0003 1.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9528 -150.5248 -147.4763 6.2935 0.0061 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -610.951830468 Eh
Zero-point correction 0.085100 Eh
Thermal correction to Energy 0.101254 Eh
Thermal correction to Enthalpy 0.102198 Eh
Thermal correction to Gibbs Free Energy 0.035440 Eh
Sum of electronic and zero-point Energies -610.866731 Eh
Sum of electronic and thermal Energies -610.850577 Eh
Sum of electronic and thermal Enthalpies -610.849632 Eh
Sum of electronic and thermal Free Energies -610.916390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1383 -1.2197 -0.0008 1.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5113 -137.5072 -147.4763 -7.9686 -0.0067 -0.0025

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