GENERAL INFO

Title: 000209014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 I 3 N 2 O 6
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: -1213.56484481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5412 1.2696 -9.0774 9.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1940 -180.5859 -210.3484 -13.1504 -25.7715 -3.3010

JOB |

Energies

Energy Value Units
SCF Done: -1213.56485724 Eh
Zero-point correction 0.308298 Eh
Thermal correction to Energy 0.340368 Eh
Thermal correction to Enthalpy 0.341313 Eh
Thermal correction to Gibbs Free Energy 0.234557 Eh
Sum of electronic and zero-point Energies -1213.256559 Eh
Sum of electronic and thermal Energies -1213.224489 Eh
Sum of electronic and thermal Enthalpies -1213.223545 Eh
Sum of electronic and thermal Free Energies -1213.330300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2863 -2.8179 8.4696 9.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8912 -180.6057 -219.7986 10.2963 19.5426 0.0169

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