GENERAL INFO

Title: G32_P109_OOH33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193421
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 18 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: 1 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: -2022.99451417 Eh

Spin

S^2

S**2 before annihilation = 0.9220

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5301 -11.9204 -3.0533 19.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0005 -136.9226 -284.0611 -22.8067 -11.8706 1.4831

JOB |

Energies

Energy Value Units
SCF Done: -2022.99451417 Eh
Zero-point correction 0.510140 Eh
Thermal correction to Energy 0.539511 Eh
Thermal correction to Enthalpy 0.540456 Eh
Thermal correction to Gibbs Free Energy 0.453714 Eh
Sum of electronic and zero-point Energies -2022.484374 Eh
Sum of electronic and thermal Energies -2022.455003 Eh
Sum of electronic and thermal Enthalpies -2022.454059 Eh
Sum of electronic and thermal Free Energies -2022.540800 Eh

Spin

S^2

S**2 before annihilation = 0.9220

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5300 -11.9204 -3.0533 19.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0005 -136.9226 -284.0611 -22.8067 -11.8706 1.4831

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