GENERAL INFO

Title: /ACN-PBE_6-311g(d,p) IQ-Me_S1_Min
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4156
Program: Gaussian 16 ES64L-G16RevA.03
Author: Blancafort, Lluís
Formula: C29H23NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE TD-FC
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: -1322.92531398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1838 10.7557 1.7833 13.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9605 -188.4653 -179.3931 8.3674 0.5837 -12.6577

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1322.92531398 Eh
Zero-point correction 0.440323 Eh
Thermal correction to Energy 0.467432 Eh
Thermal correction to Enthalpy 0.468376 Eh
Thermal correction to Gibbs Free Energy 0.382054 Eh
Sum of electronic and zero-point Energies -1322.447384 Eh
Sum of electronic and thermal Energies -1322.420276 Eh
Sum of electronic and thermal Enthalpies -1322.419332 Eh
Sum of electronic and thermal Free Energies -1322.505654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1838 10.7557 1.7833 13.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9606 -188.4652 -179.3931 8.3674 0.5837 -12.6577

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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