GENERAL INFO

Title: G32_P109_OOH-108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193410
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): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -2023.17374151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.1290 0.4748 -0.8920 17.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.1020 -209.3167 -287.7051 -2.8122 -14.0889 3.8706

JOB |

Energies

Energy Value Units
SCF Done: -2023.17374151 Eh
Zero-point correction 0.509924 Eh
Thermal correction to Energy 0.539509 Eh
Thermal correction to Enthalpy 0.540454 Eh
Thermal correction to Gibbs Free Energy 0.453342 Eh
Sum of electronic and zero-point Energies -2022.663817 Eh
Sum of electronic and thermal Energies -2022.634232 Eh
Sum of electronic and thermal Enthalpies -2022.633288 Eh
Sum of electronic and thermal Free Energies -2022.720399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.1290 0.4748 -0.8920 17.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.1019 -209.3167 -287.7051 -2.8123 -14.0889 3.8706

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