GENERAL INFO

Title: P12_P109_OOH24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193375
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 17 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: -2022.35699509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3985 -4.6016 -2.5568 5.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7551 -129.3739 -284.8398 -3.9303 -13.3882 -5.6789

JOB |

Energies

Energy Value Units
SCF Done: -2022.35699509 Eh
Zero-point correction 0.496770 Eh
Thermal correction to Energy 0.526508 Eh
Thermal correction to Enthalpy 0.527452 Eh
Thermal correction to Gibbs Free Energy 0.440303 Eh
Sum of electronic and zero-point Energies -2021.860225 Eh
Sum of electronic and thermal Energies -2021.830488 Eh
Sum of electronic and thermal Enthalpies -2021.829543 Eh
Sum of electronic and thermal Free Energies -2021.916693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3985 -4.6016 -2.5568 5.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7551 -129.3739 -284.8398 -3.9303 -13.3882 -5.6789

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