GENERAL INFO

Title: 000205920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17I3N2O5
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: -1100.33475944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7772 -1.9233 -0.0294 2.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7727 -174.1978 -179.4652 -18.1384 -13.2168 -12.1198

JOB |

Energies

Energy Value Units
SCF Done: -1100.33467315 Eh
Zero-point correction 0.301263 Eh
Thermal correction to Energy 0.330655 Eh
Thermal correction to Enthalpy 0.331599 Eh
Thermal correction to Gibbs Free Energy 0.231934 Eh
Sum of electronic and zero-point Energies -1100.033410 Eh
Sum of electronic and thermal Energies -1100.004018 Eh
Sum of electronic and thermal Enthalpies -1100.003074 Eh
Sum of electronic and thermal Free Energies -1100.102739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4511 -0.8211 1.8514 2.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2184 -173.0208 -181.2499 -3.7982 24.8619 -3.4536

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