GENERAL INFO

Title: /ACN-M06-2X_6-311g(d,p) SQ-Me_D0_Min
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4148
Program: Gaussian 16 ES64L-G16RevA.03
Author: Blancafort, Lluís
Formula: C29H24NO2
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -1324.57632863 Eh

Spin

S^2

S**2 before annihilation = 0.7782

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6453 8.5213 -0.1601 8.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7115 -182.1239 -181.6483 2.7234 -7.2021 9.3732

JOB |

Energies

Energy Value Units
SCF Done: -1324.57632863 Eh
Zero-point correction 0.454264 Eh
Thermal correction to Energy 0.481412 Eh
Thermal correction to Enthalpy 0.482356 Eh
Thermal correction to Gibbs Free Energy 0.395425 Eh
Sum of electronic and zero-point Energies -1324.122065 Eh
Sum of electronic and thermal Energies -1324.094917 Eh
Sum of electronic and thermal Enthalpies -1324.093973 Eh
Sum of electronic and thermal Free Energies -1324.180904 Eh

Spin

S^2

S**2 before annihilation = 0.7782

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6453 8.5213 -0.1601 8.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7115 -182.1239 -181.6482 2.7234 -7.2021 9.3733

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