GENERAL INFO

Title: 000254541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8I2N2O4
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: -932.129646365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4521 4.4572 -3.6969 6.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3288 -156.0895 -153.0478 -8.6052 -7.2557 0.5405

JOB |

Energies

Energy Value Units
SCF Done: -932.129564487 Eh
Zero-point correction 0.187258 Eh
Thermal correction to Energy 0.206445 Eh
Thermal correction to Enthalpy 0.207390 Eh
Thermal correction to Gibbs Free Energy 0.133154 Eh
Sum of electronic and zero-point Energies -931.942306 Eh
Sum of electronic and thermal Energies -931.923119 Eh
Sum of electronic and thermal Enthalpies -931.922175 Eh
Sum of electronic and thermal Free Energies -931.996411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4102 -3.4417 -4.6882 6.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0217 -164.0491 -153.9426 -12.6597 2.9646 -3.9771

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