GENERAL INFO

Title: 000211235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15I3N2O3
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: -1025.02556756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7704 -3.9738 -4.2458 6.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5066 -193.7715 -184.2270 10.2281 -3.4212 -6.4341

JOB |

Energies

Energy Value Units
SCF Done: -1025.02555335 Eh
Zero-point correction 0.287289 Eh
Thermal correction to Energy 0.311810 Eh
Thermal correction to Enthalpy 0.312754 Eh
Thermal correction to Gibbs Free Energy 0.228131 Eh
Sum of electronic and zero-point Energies -1024.738265 Eh
Sum of electronic and thermal Energies -1024.713743 Eh
Sum of electronic and thermal Enthalpies -1024.712799 Eh
Sum of electronic and thermal Free Energies -1024.797422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6022 -2.1191 5.4978 6.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9114 -180.5127 -196.4117 -5.0105 -15.2762 -0.0655

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