GENERAL INFO

Title: 000049353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1175.50825675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 -1.4412 -3.6718 3.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7987 -190.5218 -197.8917 -9.9454 26.7074 -17.6532

JOB |

Energies

Energy Value Units
SCF Done: -1175.50826253 Eh
Zero-point correction 0.305882 Eh
Thermal correction to Energy 0.336231 Eh
Thermal correction to Enthalpy 0.337175 Eh
Thermal correction to Gibbs Free Energy 0.235607 Eh
Sum of electronic and zero-point Energies -1175.202381 Eh
Sum of electronic and thermal Energies -1175.172031 Eh
Sum of electronic and thermal Enthalpies -1175.171087 Eh
Sum of electronic and thermal Free Energies -1175.272656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6478 -0.1996 3.8846 3.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3191 -174.3918 -212.8893 8.1416 19.6524 15.8212

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