GENERAL INFO

Title: refdiarcn_rad
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93348
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H14NO2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm - 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: -823.315318386 Eh

Spin

S^2

S**2 before annihilation = 0.7722

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0979 0.0043 -4.2954 4.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4611 -54.0848 -130.5435 8.8233 0.4474 0.3157

JOB |

Energies

Energy Value Units
SCF Done: -823.315318386 Eh
Zero-point correction 0.262248 Eh
Thermal correction to Energy 0.279193 Eh
Thermal correction to Enthalpy 0.280137 Eh
Thermal correction to Gibbs Free Energy 0.215930 Eh
Sum of electronic and zero-point Energies -823.053070 Eh
Sum of electronic and thermal Energies -823.036126 Eh
Sum of electronic and thermal Enthalpies -823.035181 Eh
Sum of electronic and thermal Free Energies -823.099388 Eh

Spin

S^2

S**2 before annihilation = 0.7722

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0979 0.0043 -4.2954 4.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4611 -54.0848 -130.5435 8.8233 0.4474 0.3157

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