GENERAL INFO

Title: /G09/G09_P303/Int Int
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Petrus, Enric
Formula: C20H22N6O12U2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 303.50000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Pyridine
Eps= 12.978000
Eps(inf)= 2.278590

JOB |

Energies

Energy Value Units
SCF Done: -2961.01312432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -0.0007 0.1060 0.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.4785 -196.4668 -277.3794 -106.4116 0.2184 0.0716

JOB |

Energies

Energy Value Units
SCF Done: -2961.01312432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -0.0006 0.1060 0.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.4785 -196.4668 -277.3794 -106.4116 0.2184 0.0716

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