GENERAL INFO

Title: 000104018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 I 3 N 2 O 3
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: -1024.99070353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1006 3.6800 -1.5423 3.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0549 -189.3765 -182.8819 -1.0979 9.1317 9.0598

JOB |

Energies

Energy Value Units
SCF Done: -1024.99057550 Eh
Zero-point correction 0.285414 Eh
Thermal correction to Energy 0.311948 Eh
Thermal correction to Enthalpy 0.312892 Eh
Thermal correction to Gibbs Free Energy 0.219705 Eh
Sum of electronic and zero-point Energies -1024.705161 Eh
Sum of electronic and thermal Energies -1024.678628 Eh
Sum of electronic and thermal Enthalpies -1024.677684 Eh
Sum of electronic and thermal Free Energies -1024.770871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1955 -1.2746 3.7772 3.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9220 -176.1224 -194.0744 -8.3321 -1.7999 1.9326

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