GENERAL INFO

Title: /ACN-PBE_6-311g(d,p) SQ-Me_(5-OH)
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4155
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: -1323.56238728 Eh

Spin

S^2

S**2 before annihilation = 0.7767

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6526 7.8220 1.1659 8.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5023 -180.0463 -180.5275 0.2107 2.3835 -12.0594

JOB |

Energies

Energy Value Units
SCF Done: -1323.56238728 Eh
Zero-point correction 0.452894 Eh
Thermal correction to Energy 0.480154 Eh
Thermal correction to Enthalpy 0.481098 Eh
Thermal correction to Gibbs Free Energy 0.393938 Eh
Sum of electronic and zero-point Energies -1323.109493 Eh
Sum of electronic and thermal Energies -1323.082234 Eh
Sum of electronic and thermal Enthalpies -1323.081290 Eh
Sum of electronic and thermal Free Energies -1323.168450 Eh

Spin

S^2

S**2 before annihilation = 0.7767

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6526 7.8220 1.1659 8.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5022 -180.0463 -180.5275 0.2107 2.3835 -12.0594

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