GENERAL INFO

Title: P12_P109_OOH21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193376
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: -2022.43328445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7884 11.4409 -1.4930 14.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2923 -140.5479 -282.5627 17.4749 -7.4931 9.6921

JOB |

Energies

Energy Value Units
SCF Done: -2022.43328445 Eh
Zero-point correction 0.500273 Eh
Thermal correction to Energy 0.529569 Eh
Thermal correction to Enthalpy 0.530513 Eh
Thermal correction to Gibbs Free Energy 0.443546 Eh
Sum of electronic and zero-point Energies -2021.933012 Eh
Sum of electronic and thermal Energies -2021.903715 Eh
Sum of electronic and thermal Enthalpies -2021.902771 Eh
Sum of electronic and thermal Free Energies -2021.989738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7883 11.4410 -1.4930 14.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2923 -140.5478 -282.5627 17.4749 -7.4931 9.6921

Report data Creative Commons License
This HTML file Creative Commons License