GENERAL INFO

Title: 000211234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17I3N2O4
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: -1177.46536017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2774 -2.0419 1.7097 3.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9485 -211.6385 -206.6446 17.5102 -6.5444 -9.8164

JOB |

Energies

Energy Value Units
SCF Done: -1177.46535354 Eh
Zero-point correction 0.321670 Eh
Thermal correction to Energy 0.351572 Eh
Thermal correction to Enthalpy 0.352516 Eh
Thermal correction to Gibbs Free Energy 0.251548 Eh
Sum of electronic and zero-point Energies -1177.143684 Eh
Sum of electronic and thermal Energies -1177.113782 Eh
Sum of electronic and thermal Enthalpies -1177.112837 Eh
Sum of electronic and thermal Free Energies -1177.213806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1219 2.4935 1.2511 3.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2228 -210.8332 -211.5087 16.5478 1.1506 8.7157

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