GENERAL INFO

Title: 000277707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13I3N2O4
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: -1060.92153772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6223 -0.6901 -0.1121 2.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3135 -173.5956 -185.3331 -7.5038 0.4779 -5.9661

JOB |

Energies

Energy Value Units
SCF Done: -1060.92149304 Eh
Zero-point correction 0.262584 Eh
Thermal correction to Energy 0.287979 Eh
Thermal correction to Enthalpy 0.288923 Eh
Thermal correction to Gibbs Free Energy 0.200880 Eh
Sum of electronic and zero-point Energies -1060.658909 Eh
Sum of electronic and thermal Energies -1060.633514 Eh
Sum of electronic and thermal Enthalpies -1060.632570 Eh
Sum of electronic and thermal Free Energies -1060.720613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4963 1.0268 -0.2850 2.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9295 -172.7128 -185.2901 -3.7268 -1.7091 6.1528

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