GENERAL INFO

Title: 000255059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6I4N2O2
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: -689.441350630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3961 -0.9881 -0.0046 1.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0831 -164.5801 -159.7015 3.5267 0.0412 -0.0184

JOB |

Energies

Energy Value Units
SCF Done: -689.441301505 Eh
Zero-point correction 0.140126 Eh
Thermal correction to Energy 0.159731 Eh
Thermal correction to Enthalpy 0.160675 Eh
Thermal correction to Gibbs Free Energy 0.085855 Eh
Sum of electronic and zero-point Energies -689.301176 Eh
Sum of electronic and thermal Energies -689.281571 Eh
Sum of electronic and thermal Enthalpies -689.280626 Eh
Sum of electronic and thermal Free Energies -689.355447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2019 -1.0436 0.0032 1.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2286 -165.9474 -159.7003 0.8433 -0.0090 0.0196

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