GENERAL INFO

Title: G32_P109_OOH41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193420
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: -2023.05357860 Eh

Spin

S^2

S**2 before annihilation = 0.8965

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6570 -2.1711 -2.5172 22.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5896 -177.3612 -281.5362 -4.9382 -8.9153 12.0852

JOB |

Energies

Energy Value Units
SCF Done: -2023.05357860 Eh
Zero-point correction 0.511603 Eh
Thermal correction to Energy 0.541056 Eh
Thermal correction to Enthalpy 0.542000 Eh
Thermal correction to Gibbs Free Energy 0.453956 Eh
Sum of electronic and zero-point Energies -2022.541975 Eh
Sum of electronic and thermal Energies -2022.512523 Eh
Sum of electronic and thermal Enthalpies -2022.511579 Eh
Sum of electronic and thermal Free Energies -2022.599622 Eh

Spin

S^2

S**2 before annihilation = 0.8965

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6570 -2.1711 -2.5172 22.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5896 -177.3612 -281.5362 -4.9382 -8.9153 12.0852

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