GENERAL INFO

Title: /G09/G09_P303/HNO3 HNO3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Petrus, Enric
Formula: HNO3
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: 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: -280.901855340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0155 0.4612 0.0396 3.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6115 -26.4549 -21.3949 -1.2009 -0.0861 -0.0337

JOB |

Energies

Energy Value Units
SCF Done: -280.901855340 Eh
Zero-point correction 0.025832 Eh
Thermal correction to Energy 0.029385 Eh
Thermal correction to Enthalpy 0.030329 Eh
Thermal correction to Gibbs Free Energy 0.005460 Eh
Sum of electronic and zero-point Energies 0 Eh
Sum of electronic and thermal Energies 0 Eh
Sum of electronic and thermal Enthalpies 0 Eh
Sum of electronic and thermal Free Energies

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0155 0.4612 0.0396 3.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6115 -26.4549 -21.3949 -1.2009 -0.0861 -0.0337

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