GENERAL INFO

Title: 000211239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126420
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: -1178.65778642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0696 -1.1896 0.9510 2.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6969 -182.9958 -205.6347 1.8307 16.4385 3.0663

JOB |

Energies

Energy Value Units
SCF Done: -1178.65766771 Eh
Zero-point correction 0.345816 Eh
Thermal correction to Energy 0.375734 Eh
Thermal correction to Enthalpy 0.376679 Eh
Thermal correction to Gibbs Free Energy 0.275017 Eh
Sum of electronic and zero-point Energies -1178.311852 Eh
Sum of electronic and thermal Energies -1178.281933 Eh
Sum of electronic and thermal Enthalpies -1178.280989 Eh
Sum of electronic and thermal Free Energies -1178.382651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7965 -1.3649 -1.2276 2.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3720 -184.3608 -203.4869 -8.8656 14.4361 1.9885

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