GENERAL INFO

Title: G32_P109_OOH13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193426
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: -2023.03095052 Eh

Spin

S^2

S**2 before annihilation = 0.9125

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1206 -13.2513 -3.0170 19.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7596 -142.2777 -283.0858 -27.5175 -14.2420 -0.9940

JOB |

Energies

Energy Value Units
SCF Done: -2023.03095052 Eh
Zero-point correction 0.510978 Eh
Thermal correction to Energy 0.540453 Eh
Thermal correction to Enthalpy 0.541397 Eh
Thermal correction to Gibbs Free Energy 0.454017 Eh
Sum of electronic and zero-point Energies -2022.519972 Eh
Sum of electronic and thermal Energies -2022.490498 Eh
Sum of electronic and thermal Enthalpies -2022.489553 Eh
Sum of electronic and thermal Free Energies -2022.576934 Eh

Spin

S^2

S**2 before annihilation = 0.9125

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1206 -13.2513 -3.0170 19.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7596 -142.2776 -283.0858 -27.5175 -14.2420 -0.9940

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