GENERAL INFO

Title: P12_P109_OOH-21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193360
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 17 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: 0 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: -2022.59750472 Eh

Spin

S^2

S**2 before annihilation = 0.9371

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2347 3.0551 -1.6170 3.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.5809 -199.5959 -287.5739 30.0381 -4.8878 8.9788

JOB |

Energies

Energy Value Units
SCF Done: -2022.59750472 Eh
Zero-point correction 0.497631 Eh
Thermal correction to Energy 0.527019 Eh
Thermal correction to Enthalpy 0.527963 Eh
Thermal correction to Gibbs Free Energy 0.440013 Eh
Sum of electronic and zero-point Energies -2022.099874 Eh
Sum of electronic and thermal Energies -2022.070485 Eh
Sum of electronic and thermal Enthalpies -2022.069541 Eh
Sum of electronic and thermal Free Energies -2022.157491 Eh

Spin

S^2

S**2 before annihilation = 0.9371

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2347 3.0551 -1.6170 3.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.5809 -199.5959 -287.5739 30.0381 -4.8878 8.9788

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