GENERAL INFO

Title: 000211233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19I3N2O4
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: -1178.65391205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6054 -0.7147 1.2834 2.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2193 -199.2750 -202.3550 -5.3889 16.7505 8.2660

JOB |

Energies

Energy Value Units
SCF Done: -1178.65385196 Eh
Zero-point correction 0.345352 Eh
Thermal correction to Energy 0.375510 Eh
Thermal correction to Enthalpy 0.376454 Eh
Thermal correction to Gibbs Free Energy 0.274787 Eh
Sum of electronic and zero-point Energies -1178.308500 Eh
Sum of electronic and thermal Energies -1178.278342 Eh
Sum of electronic and thermal Enthalpies -1178.277398 Eh
Sum of electronic and thermal Free Energies -1178.379065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5230 -1.1092 1.1590 2.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6220 -197.7150 -201.8502 14.0685 -8.9460 6.7466

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