GENERAL INFO

Title: /ACN-PBE_6-311g(d,p) IQ-Me_S0_Min
Browse item: https://iochem.udg.edu:443/browse/handle/100/4153
Program: Gaussian 16 ES64L-G16RevA.03
Author: Blancafort, Lluís
Formula: C29H23NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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

JOB |

Energies

Energy Value Units
SCF Done: -1322.93415064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2492 10.8426 1.7892 12.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2458 -194.2774 -176.3547 7.5303 -0.5393 -13.4693

JOB |

Energies

Energy Value Units
SCF Done: -1322.93415064 Eh
Zero-point correction 0.440559 Eh
Thermal correction to Energy 0.468016 Eh
Thermal correction to Enthalpy 0.468960 Eh
Thermal correction to Gibbs Free Energy 0.380926 Eh
Sum of electronic and zero-point Energies -1322.493592 Eh
Sum of electronic and thermal Energies -1322.466134 Eh
Sum of electronic and thermal Enthalpies -1322.465190 Eh
Sum of electronic and thermal Free Energies -1322.553224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2492 10.8426 1.7892 12.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2458 -194.2774 -176.3547 7.5303 -0.5393 -13.4693

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