GENERAL INFO

Title: G32_P109_OOH-33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193403
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: -2023.13839181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7881 -6.2496 -3.1862 12.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.1526 -189.3754 -291.9071 -11.2097 -12.7392 0.4608

JOB |

Energies

Energy Value Units
SCF Done: -2023.13839181 Eh
Zero-point correction 0.509217 Eh
Thermal correction to Energy 0.538975 Eh
Thermal correction to Enthalpy 0.539919 Eh
Thermal correction to Gibbs Free Energy 0.452844 Eh
Sum of electronic and zero-point Energies -2022.629175 Eh
Sum of electronic and thermal Energies -2022.599417 Eh
Sum of electronic and thermal Enthalpies -2022.598473 Eh
Sum of electronic and thermal Free Energies -2022.685548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7881 -6.2496 -3.1862 12.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.1526 -189.3754 -291.9071 -11.2097 -12.7392 0.4608

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