GENERAL INFO

Title: G32_G89_OOH92
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193317
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: -2023.56167726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9484 18.1362 -3.9153 19.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2807 -153.9634 -291.5840 -99.5426 21.8106 16.0297

JOB |

Energies

Energy Value Units
SCF Done: -2023.56167726 Eh
Zero-point correction 0.521482 Eh
Thermal correction to Energy 0.551534 Eh
Thermal correction to Enthalpy 0.552478 Eh
Thermal correction to Gibbs Free Energy 0.463876 Eh
Sum of electronic and zero-point Energies -2023.040196 Eh
Sum of electronic and thermal Energies -2023.010144 Eh
Sum of electronic and thermal Enthalpies -2023.009200 Eh
Sum of electronic and thermal Free Energies -2023.097801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9483 18.1362 -3.9153 19.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2807 -153.9634 -291.5840 -99.5425 21.8106 16.0297

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