GENERAL INFO

Title: 000207368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12I4N2O5
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: -1070.72661731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7676 6.0493 2.8380 6.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8277 -210.7521 -193.9826 -8.4977 -4.4161 -8.8763

JOB |

Energies

Energy Value Units
SCF Done: -1070.72655492 Eh
Zero-point correction 0.244278 Eh
Thermal correction to Energy 0.271213 Eh
Thermal correction to Enthalpy 0.272157 Eh
Thermal correction to Gibbs Free Energy 0.178627 Eh
Sum of electronic and zero-point Energies -1070.482277 Eh
Sum of electronic and thermal Energies -1070.455342 Eh
Sum of electronic and thermal Enthalpies -1070.454398 Eh
Sum of electronic and thermal Free Energies -1070.547928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8874 -0.0948 6.6671 6.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0331 -190.2628 -209.7639 1.0259 9.1258 0.6452

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