GENERAL INFO

Title: refdiarcn_rad_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93347
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H14NO2
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: -823.312921484 Eh

Spin

S^2

S**2 before annihilation = 0.7726

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0947 0.0037 -4.0848 4.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5358 -56.2804 -129.8190 8.4601 0.4383 0.3003

JOB |

Energies

Energy Value Units
SCF Done: -823.312921484 Eh
Zero-point correction 0.262299 Eh
Thermal correction to Energy 0.279231 Eh
Thermal correction to Enthalpy 0.280176 Eh
Thermal correction to Gibbs Free Energy 0.216025 Eh
Sum of electronic and zero-point Energies -823.050623 Eh
Sum of electronic and thermal Energies -823.033690 Eh
Sum of electronic and thermal Enthalpies -823.032746 Eh
Sum of electronic and thermal Free Energies -823.096896 Eh

Spin

S^2

S**2 before annihilation = 0.7726

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0947 0.0037 -4.0848 4.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5358 -56.2804 -129.8190 8.4601 0.4383 0.3003

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