GENERAL INFO

Title: G32_P109_OOH108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193428
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: -2023.03519302 Eh

Spin

S^2

S**2 before annihilation = 0.9152

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.1003 9.1343 -0.8636 27.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2860 -153.2420 -282.5551 -18.6055 -15.8596 3.8916

JOB |

Energies

Energy Value Units
SCF Done: -2023.03519302 Eh
Zero-point correction 0.510841 Eh
Thermal correction to Energy 0.540386 Eh
Thermal correction to Enthalpy 0.541330 Eh
Thermal correction to Gibbs Free Energy 0.453485 Eh
Sum of electronic and zero-point Energies -2022.524352 Eh
Sum of electronic and thermal Energies -2022.494807 Eh
Sum of electronic and thermal Enthalpies -2022.493863 Eh
Sum of electronic and thermal Free Energies -2022.581708 Eh

Spin

S^2

S**2 before annihilation = 0.9152

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.1003 9.1343 -0.8636 27.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2857 -153.2420 -282.5551 -18.6055 -15.8596 3.8916

Report data Creative Commons License
This HTML file Creative Commons License