GENERAL INFO

Title: G32_G89_OOH21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193327
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: -2023.61188321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7458 -7.8737 -1.6307 8.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0518 -175.8126 -283.6305 -28.0789 -20.9234 6.1330

JOB |

Energies

Energy Value Units
SCF Done: -2023.61188321 Eh
Zero-point correction 0.522777 Eh
Thermal correction to Energy 0.552469 Eh
Thermal correction to Enthalpy 0.553413 Eh
Thermal correction to Gibbs Free Energy 0.465963 Eh
Sum of electronic and zero-point Energies -2023.089106 Eh
Sum of electronic and thermal Energies -2023.059414 Eh
Sum of electronic and thermal Enthalpies -2023.058470 Eh
Sum of electronic and thermal Free Energies -2023.145920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7458 -7.8737 -1.6307 8.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0517 -175.8127 -283.6305 -28.0789 -20.9233 6.1330

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