GENERAL INFO

Title: /G09/G09_P1/NO3 NO3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Petrus, Enric
Formula: NO3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 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: -280.462693957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7318 1.4167 0.0000 11.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5214 -31.2872 -23.0004 -3.4603 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -280.462693957 Eh
Zero-point correction 0.013771 Eh
Thermal correction to Energy 0.016947 Eh
Thermal correction to Enthalpy 0.017891 Eh
Thermal correction to Gibbs Free Energy -0.011741 Eh
Sum of electronic and zero-point Energies -280.448923 Eh
Sum of electronic and thermal Energies -280.445747 Eh
Sum of electronic and thermal Enthalpies -280.444803 Eh
Sum of electronic and thermal Free Energies -280.474435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7318 1.4167 0.0000 11.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5214 -31.2872 -23.0004 -3.4603 0.0000 0.0000

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