GENERAL INFO

Title: G32_P109_OOH88
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193414
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: -2022.98522089 Eh

Spin

S^2

S**2 before annihilation = 0.9256

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.6773 8.8537 -1.8764 25.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0859 -150.4514 -289.3477 -14.1034 -3.7780 8.0871

JOB |

Energies

Energy Value Units
SCF Done: -2022.98522089 Eh
Zero-point correction 0.509961 Eh
Thermal correction to Energy 0.539533 Eh
Thermal correction to Enthalpy 0.540477 Eh
Thermal correction to Gibbs Free Energy 0.453428 Eh
Sum of electronic and zero-point Energies -2022.475260 Eh
Sum of electronic and thermal Energies -2022.445688 Eh
Sum of electronic and thermal Enthalpies -2022.444744 Eh
Sum of electronic and thermal Free Energies -2022.531793 Eh

Spin

S^2

S**2 before annihilation = 0.9256

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.6773 8.8537 -1.8764 25.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0860 -150.4514 -289.3477 -14.1034 -3.7780 8.0871

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