GENERAL INFO

Title: G32_G89_OOH-44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193307
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 19 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2023.73221294 Eh

Spin

S^2

S**2 before annihilation = 0.8914

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9664 7.8594 -16.8138 24.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4898 -191.1176 -341.5454 -19.2429 -63.8034 29.4082

JOB |

Energies

Energy Value Units
SCF Done: -2023.73221294 Eh
Zero-point correction 0.518118 Eh
Thermal correction to Energy 0.549366 Eh
Thermal correction to Enthalpy 0.550310 Eh
Thermal correction to Gibbs Free Energy 0.457748 Eh
Sum of electronic and zero-point Energies -2023.214095 Eh
Sum of electronic and thermal Energies -2023.182847 Eh
Sum of electronic and thermal Enthalpies -2023.181903 Eh
Sum of electronic and thermal Free Energies -2023.274464 Eh

Spin

S^2

S**2 before annihilation = 0.8914

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9663 7.8593 -16.8138 24.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4899 -191.1176 -341.5454 -19.2429 -63.8034 29.4082

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