GENERAL INFO

Title: 000049800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 I 3 N 2 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: -1025.23122299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3336 0.1826 1.9802 3.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2810 -170.5693 -185.0081 -5.3211 27.4119 -0.3530

JOB |

Energies

Energy Value Units
SCF Done: -1025.23113274 Eh
Zero-point correction 0.297607 Eh
Thermal correction to Energy 0.325182 Eh
Thermal correction to Enthalpy 0.326127 Eh
Thermal correction to Gibbs Free Energy 0.232458 Eh
Sum of electronic and zero-point Energies -1024.933526 Eh
Sum of electronic and thermal Energies -1024.905950 Eh
Sum of electronic and thermal Enthalpies -1024.905006 Eh
Sum of electronic and thermal Free Energies -1024.998674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1735 -0.4740 2.1826 3.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6961 -170.8522 -187.8987 -2.0911 -25.3780 2.5826

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