GENERAL INFO

Title: LL1_product
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26173
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: -1056.70105418 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5834 -1.0029 -0.5605 3.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2606 -141.6089 -138.7747 -18.7327 6.2410 -4.4495

JOB |

Energies

Energy Value Units
SCF Done: -1056.70105418 Eh
Zero-point correction 0.402983 Eh
Thermal correction to Energy 0.424725 Eh
Thermal correction to Enthalpy 0.425669 Eh
Thermal correction to Gibbs Free Energy 0.348859 Eh
Sum of electronic and zero-point Energies -1056.298071 Eh
Sum of electronic and thermal Energies -1056.276329 Eh
Sum of electronic and thermal Enthalpies -1056.275385 Eh
Sum of electronic and thermal Free Energies -1056.352195 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5834 -1.0029 -0.5605 3.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2604 -141.6090 -138.7746 -18.7326 6.2410 -4.4494

Report data Creative Commons License
This HTML file Creative Commons License