GENERAL INFO

Title: 000095282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 I 1 N 2 O 4
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: -921.410190761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8369 -3.3555 3.8434 5.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9396 -131.0284 -129.5488 28.0963 -7.7858 0.7359

JOB |

Energies

Energy Value Units
SCF Done: -921.410187433 Eh
Zero-point correction 0.198846 Eh
Thermal correction to Energy 0.216567 Eh
Thermal correction to Enthalpy 0.217511 Eh
Thermal correction to Gibbs Free Energy 0.149312 Eh
Sum of electronic and zero-point Energies -921.211342 Eh
Sum of electronic and thermal Energies -921.193620 Eh
Sum of electronic and thermal Enthalpies -921.192676 Eh
Sum of electronic and thermal Free Energies -921.260875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0175 3.5639 3.5543 5.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8028 -133.6028 -128.9868 35.3921 11.4405 -0.0938

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