GENERAL INFO

Title: ar3no2_cat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93273
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: 1 1

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: -1181.23526798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0818 0.0412 12.1361 12.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8531 -177.0024 -101.1021 -0.2024 0.6477 0.2531

JOB |

Energies

Energy Value Units
SCF Done: -1181.23526798 Eh
Zero-point correction 0.313269 Eh
Thermal correction to Energy 0.334896 Eh
Thermal correction to Enthalpy 0.335840 Eh
Thermal correction to Gibbs Free Energy 0.258634 Eh
Sum of electronic and zero-point Energies -1180.921999 Eh
Sum of electronic and thermal Energies -1180.900372 Eh
Sum of electronic and thermal Enthalpies -1180.899428 Eh
Sum of electronic and thermal Free Energies -1180.976634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0818 0.0412 12.1361 12.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8531 -177.0024 -101.1019 -0.2025 0.6477 0.2531

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