GENERAL INFO

Title: P12_P109_OOH-25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193358
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): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -2022.55316763 Eh

Spin

S^2

S**2 before annihilation = 1.1079

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5630 3.5448 -2.9278 4.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.5500 -197.4045 -289.2920 17.5399 8.4066 9.5493

JOB |

Energies

Energy Value Units
SCF Done: -2022.55316763 Eh
Zero-point correction 0.495937 Eh
Thermal correction to Energy 0.525403 Eh
Thermal correction to Enthalpy 0.526347 Eh
Thermal correction to Gibbs Free Energy 0.439239 Eh
Sum of electronic and zero-point Energies -2022.057231 Eh
Sum of electronic and thermal Energies -2022.027765 Eh
Sum of electronic and thermal Enthalpies -2022.026820 Eh
Sum of electronic and thermal Free Energies -2022.113929 Eh

Spin

S^2

S**2 before annihilation = 1.1079

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5630 3.5448 -2.9278 4.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.5500 -197.4045 -289.2920 17.5399 8.4066 9.5493

Report data Creative Commons License
This HTML file Creative Commons License