GENERAL INFO

Title: G32_P109_OOH910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193413
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: -2023.03132801 Eh

Spin

S^2

S**2 before annihilation = 0.9331

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.0836 8.5968 0.5592 26.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1557 -175.0398 -282.7969 -4.6004 -4.0716 -3.0745

JOB |

Energies

Energy Value Units
SCF Done: -2023.03132801 Eh
Zero-point correction 0.510682 Eh
Thermal correction to Energy 0.540514 Eh
Thermal correction to Enthalpy 0.541458 Eh
Thermal correction to Gibbs Free Energy 0.452143 Eh
Sum of electronic and zero-point Energies -2022.520646 Eh
Sum of electronic and thermal Energies -2022.490814 Eh
Sum of electronic and thermal Enthalpies -2022.489870 Eh
Sum of electronic and thermal Free Energies -2022.579185 Eh

Spin

S^2

S**2 before annihilation = 0.9331

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.0836 8.5967 0.5592 26.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1557 -175.0398 -282.7969 -4.6004 -4.0716 -3.0745

Report data Creative Commons License
This HTML file Creative Commons License