GENERAL INFO

Title: G32_G89_OOH104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193331
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 19 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: 1 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: -2023.57176063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7776 13.6705 -2.9138 14.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6341 -140.9139 -286.8793 -73.8464 22.6765 1.6013

JOB |

Energies

Energy Value Units
SCF Done: -2023.57176063 Eh
Zero-point correction 0.521963 Eh
Thermal correction to Energy 0.551978 Eh
Thermal correction to Enthalpy 0.552922 Eh
Thermal correction to Gibbs Free Energy 0.464440 Eh
Sum of electronic and zero-point Energies -2023.049797 Eh
Sum of electronic and thermal Energies -2023.019782 Eh
Sum of electronic and thermal Enthalpies -2023.018838 Eh
Sum of electronic and thermal Free Energies -2023.107321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7776 13.6705 -2.9138 14.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6341 -140.9139 -286.8793 -73.8464 22.6765 1.6013

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