GENERAL INFO

Title: p_NO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319725
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C13H16N2O4
Calculation type: Geometry optimization Minimum
Method(s): RM06L
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -914.521565751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6119 -5.5470 -6.6385 9.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5788 -110.3309 -109.2916 9.8787 -2.7463 -5.7447

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Energies

Energy Value Units
SCF Done: -914.521565751 Eh
Zero-point correction 0.282425 Eh
Thermal correction to Energy 0.300116 Eh
Thermal correction to Enthalpy 0.301060 Eh
Thermal correction to Gibbs Free Energy 0.234824 Eh
Sum of electronic and zero-point Energies -914.239141 Eh
Sum of electronic and thermal Energies -914.221450 Eh
Sum of electronic and thermal Enthalpies -914.220506 Eh
Sum of electronic and thermal Free Energies -914.286742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6119 -5.5470 -6.6385 9.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5789 -110.3309 -109.2917 9.8787 -2.7463 -5.7447

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