GENERAL INFO

Title: 000215223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26I3N3O5
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: -1350.74180515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2630 -2.0667 -0.6018 2.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.8945 -239.3578 -232.0961 22.2971 11.0476 13.5856

JOB |

Energies

Energy Value Units
SCF Done: -1350.74181115 Eh
Zero-point correction 0.435063 Eh
Thermal correction to Energy 0.472379 Eh
Thermal correction to Enthalpy 0.473323 Eh
Thermal correction to Gibbs Free Energy 0.354744 Eh
Sum of electronic and zero-point Energies -1350.306749 Eh
Sum of electronic and thermal Energies -1350.269432 Eh
Sum of electronic and thermal Enthalpies -1350.268488 Eh
Sum of electronic and thermal Free Energies -1350.387067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1597 2.0744 0.6139 2.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8250 -238.1827 -230.6084 -21.6189 -11.6028 15.4809

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