GENERAL INFO

Title: 000031681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 I 3 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: -1005.58743793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0484 0.3783 -2.1563 3.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5382 -169.0931 -189.4593 -2.4515 2.7245 -4.5412

JOB |

Energies

Energy Value Units
SCF Done: -1005.58725129 Eh
Zero-point correction 0.243874 Eh
Thermal correction to Energy 0.268782 Eh
Thermal correction to Enthalpy 0.269726 Eh
Thermal correction to Gibbs Free Energy 0.182065 Eh
Sum of electronic and zero-point Energies -1005.343378 Eh
Sum of electronic and thermal Energies -1005.318470 Eh
Sum of electronic and thermal Enthalpies -1005.317525 Eh
Sum of electronic and thermal Free Energies -1005.405186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5106 1.0975 0.7555 3.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7833 -171.3484 -183.0204 -1.5845 5.7172 -7.6764

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