GENERAL INFO

Title: ar3no2_rad_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93260
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H15N2O4
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent MethylButanoate
Eps= 5.560700
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -1181.41081071 Eh

Spin

S^2

S**2 before annihilation = 0.7756

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0299 0.0473 8.4720 8.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2393 -219.3314 -143.2777 -1.5834 0.1510 0.2715

JOB |

Energies

Energy Value Units
SCF Done: -1181.41081071 Eh
Zero-point correction 0.311855 Eh
Thermal correction to Energy 0.333383 Eh
Thermal correction to Enthalpy 0.334328 Eh
Thermal correction to Gibbs Free Energy 0.257735 Eh
Sum of electronic and zero-point Energies -1181.098955 Eh
Sum of electronic and thermal Energies -1181.077427 Eh
Sum of electronic and thermal Enthalpies -1181.076483 Eh
Sum of electronic and thermal Free Energies -1181.153075 Eh

Spin

S^2

S**2 before annihilation = 0.7756

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0299 0.0473 8.4720 8.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2393 -219.3314 -143.2777 -1.5834 0.1510 0.2715

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