GENERAL INFO

Title: LL2_product
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26172
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C22H23NO2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1056.70133348 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0291 -1.6696 -0.4532 2.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3532 -149.1329 -139.0024 -4.9907 1.3461 -3.2476

JOB |

Energies

Energy Value Units
SCF Done: -1056.70133348 Eh
Zero-point correction 0.402868 Eh
Thermal correction to Energy 0.424691 Eh
Thermal correction to Enthalpy 0.425635 Eh
Thermal correction to Gibbs Free Energy 0.348685 Eh
Sum of electronic and zero-point Energies -1056.298465 Eh
Sum of electronic and thermal Energies -1056.276643 Eh
Sum of electronic and thermal Enthalpies -1056.275699 Eh
Sum of electronic and thermal Free Energies -1056.352648 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0291 -1.6696 -0.4532 2.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3534 -149.1328 -139.0025 -4.9907 1.3460 -3.2476

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