GENERAL INFO

Title: 000031686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 I 4 N 1 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: -1016.41292382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0581 0.3765 0.7865 4.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4087 -188.3979 -212.6930 6.1178 -9.8439 -2.1489

JOB |

Energies

Energy Value Units
SCF Done: -1016.41280268 Eh
Zero-point correction 0.233428 Eh
Thermal correction to Energy 0.259990 Eh
Thermal correction to Enthalpy 0.260934 Eh
Thermal correction to Gibbs Free Energy 0.167438 Eh
Sum of electronic and zero-point Energies -1016.179375 Eh
Sum of electronic and thermal Energies -1016.152813 Eh
Sum of electronic and thermal Enthalpies -1016.151869 Eh
Sum of electronic and thermal Free Energies -1016.245365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6253 -1.3555 -1.5072 4.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6214 -190.5350 -199.5814 -15.1986 -11.4519 -7.4802

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