GENERAL INFO

Title: RL1_product
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26174
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C14H15NO
Calculation type: Geometry optimization Minimum
Method(s): Acc2E ub3lyp nosymm - 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: -672.062139633 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3732 -0.7514 -1.9779 2.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1063 -89.8425 -102.8801 -7.1088 -4.6192 -5.3299

JOB |

Energies

Energy Value Units
SCF Done: -672.062139633 Eh
Zero-point correction 0.260065 Eh
Thermal correction to Energy 0.273760 Eh
Thermal correction to Enthalpy 0.274705 Eh
Thermal correction to Gibbs Free Energy 0.217718 Eh
Sum of electronic and zero-point Energies -671.802075 Eh
Sum of electronic and thermal Energies -671.788379 Eh
Sum of electronic and thermal Enthalpies -671.787435 Eh
Sum of electronic and thermal Free Energies -671.844421 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3732 -0.7514 -1.9779 2.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1064 -89.8425 -102.8801 -7.1088 -4.6192 -5.3299

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