GENERAL INFO

Title: G32_P109_OOH12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193427
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): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

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: -2022.97681050 Eh

Spin

S^2

S**2 before annihilation = 1.7340

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3452 -9.4726 -2.7776 18.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9625 -151.7056 -281.5958 -26.4593 -17.3565 0.2246

JOB |

Energies

Energy Value Units
SCF Done: -2022.97681050 Eh
Zero-point correction 0.507754 Eh
Thermal correction to Energy 0.537478 Eh
Thermal correction to Enthalpy 0.538422 Eh
Thermal correction to Gibbs Free Energy 0.450134 Eh
Sum of electronic and zero-point Energies -2022.469057 Eh
Sum of electronic and thermal Energies -2022.439333 Eh
Sum of electronic and thermal Enthalpies -2022.438389 Eh
Sum of electronic and thermal Free Energies -2022.526676 Eh

Spin

S^2

S**2 before annihilation = 1.7340

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3452 -9.4726 -2.7776 18.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9625 -151.7056 -281.5958 -26.4593 -17.3565 0.2246

Report data Creative Commons License
This HTML file Creative Commons License