GENERAL INFO

Title: ar3no2_rad
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93261
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 Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -1181.41380139 Eh

Spin

S^2

S**2 before annihilation = 0.7753

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0234 0.0678 8.8896 8.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1008 -223.1744 -143.8402 -1.5554 0.1827 0.4259

JOB |

Energies

Energy Value Units
SCF Done: -1181.41380139 Eh
Zero-point correction 0.311730 Eh
Thermal correction to Energy 0.333279 Eh
Thermal correction to Enthalpy 0.334223 Eh
Thermal correction to Gibbs Free Energy 0.257500 Eh
Sum of electronic and zero-point Energies -1181.102071 Eh
Sum of electronic and thermal Energies -1181.080523 Eh
Sum of electronic and thermal Enthalpies -1181.079578 Eh
Sum of electronic and thermal Free Energies -1181.156302 Eh

Spin

S^2

S**2 before annihilation = 0.7753

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0235 0.0678 8.8896 8.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1008 -223.1741 -143.8404 -1.5553 0.1828 0.4258

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