GENERAL INFO

Title: G32_P109_OOH16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193425
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: -2022.99809697 Eh

Spin

S^2

S**2 before annihilation = 1.2961

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5742 15.6233 -2.5627 20.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6235 -152.8379 -282.0713 -29.3380 17.0214 6.4571

JOB |

Energies

Energy Value Units
SCF Done: -2022.99809697 Eh
Zero-point correction 0.508149 Eh
Thermal correction to Energy 0.537924 Eh
Thermal correction to Enthalpy 0.538869 Eh
Thermal correction to Gibbs Free Energy 0.450811 Eh
Sum of electronic and zero-point Energies -2022.489948 Eh
Sum of electronic and thermal Energies -2022.460173 Eh
Sum of electronic and thermal Enthalpies -2022.459228 Eh
Sum of electronic and thermal Free Energies -2022.547286 Eh

Spin

S^2

S**2 before annihilation = 1.2961

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5742 15.6233 -2.5627 20.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6234 -152.8380 -282.0713 -29.3379 17.0214 6.4571

Report data Creative Commons License
This HTML file Creative Commons License