GENERAL INFO

Title: P12_P109_OOH17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193377
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: -2022.39478258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2410 -9.2970 -1.7602 10.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7517 -158.1656 -278.8350 20.7064 7.4732 13.5357

JOB |

Energies

Energy Value Units
SCF Done: -2022.39478258 Eh
Zero-point correction 0.498864 Eh
Thermal correction to Energy 0.528505 Eh
Thermal correction to Enthalpy 0.529449 Eh
Thermal correction to Gibbs Free Energy 0.441299 Eh
Sum of electronic and zero-point Energies -2021.895918 Eh
Sum of electronic and thermal Energies -2021.866277 Eh
Sum of electronic and thermal Enthalpies -2021.865333 Eh
Sum of electronic and thermal Free Energies -2021.953483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2410 -9.2970 -1.7602 10.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7517 -158.1657 -278.8350 20.7066 7.4732 13.5357

Report data Creative Commons License
This HTML file Creative Commons License