GENERAL INFO

Title: G32_G89_OOH24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193326
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): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -2023.55994806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.8599 8.0793 -3.0077 21.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9593 -144.7797 -288.7585 -25.8894 -18.2168 7.5527

JOB |

Energies

Energy Value Units
SCF Done: -2023.55994806 Eh
Zero-point correction 0.521196 Eh
Thermal correction to Energy 0.551146 Eh
Thermal correction to Enthalpy 0.552090 Eh
Thermal correction to Gibbs Free Energy 0.464887 Eh
Sum of electronic and zero-point Energies -2023.038752 Eh
Sum of electronic and thermal Energies -2023.008802 Eh
Sum of electronic and thermal Enthalpies -2023.007858 Eh
Sum of electronic and thermal Free Energies -2023.095061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.8600 8.0793 -3.0077 21.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9592 -144.7797 -288.7585 -25.8895 -18.2168 7.5527

Report data Creative Commons License
This HTML file Creative Commons License