GENERAL INFO

Title: G32_G89_OOH-16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193312
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 19 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: -2023.70221529 Eh

Spin

S^2

S**2 before annihilation = 0.9340

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2458 -2.1830 -2.8932 12.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2112 -191.7723 -295.1357 -44.9735 20.5324 -0.5738

JOB |

Energies

Energy Value Units
SCF Done: -2023.70221529 Eh
Zero-point correction 0.517860 Eh
Thermal correction to Energy 0.548175 Eh
Thermal correction to Enthalpy 0.549119 Eh
Thermal correction to Gibbs Free Energy 0.460102 Eh
Sum of electronic and zero-point Energies -2023.184356 Eh
Sum of electronic and thermal Energies -2023.154040 Eh
Sum of electronic and thermal Enthalpies -2023.153096 Eh
Sum of electronic and thermal Free Energies -2023.242113 Eh

Spin

S^2

S**2 before annihilation = 0.9340

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2458 -2.1830 -2.8932 12.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2112 -191.7723 -295.1357 -44.9736 20.5324 -0.5738

Report data Creative Commons License
This HTML file Creative Commons License