GENERAL INFO

Title: /ACN-PBE_6-311g(d,p) SQ-Me_(6-OH)
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4154
Program: Gaussian 16 ES64L-G16RevA.03
Author: Blancafort, Lluís
Formula: C29H24NO2
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
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: -1323.55800629 Eh

Spin

S^2

S**2 before annihilation = 0.7694

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2347 6.5768 0.8285 7.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8982 -185.2583 -178.0985 -5.7509 3.2194 -4.5789

JOB |

Energies

Energy Value Units
SCF Done: -1323.55800629 Eh
Zero-point correction 0.452642 Eh
Thermal correction to Energy 0.480054 Eh
Thermal correction to Enthalpy 0.480999 Eh
Thermal correction to Gibbs Free Energy 0.392634 Eh
Sum of electronic and zero-point Energies -1323.105365 Eh
Sum of electronic and thermal Energies -1323.077952 Eh
Sum of electronic and thermal Enthalpies -1323.077008 Eh
Sum of electronic and thermal Free Energies -1323.165372 Eh

Spin

S^2

S**2 before annihilation = 0.7694

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2347 6.5768 0.8285 7.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8983 -185.2583 -178.0985 -5.7509 3.2194 -4.5789

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