GENERAL INFO

Title: P12_P109_OOH28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193373
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): 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: -2022.37907828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0222 10.2200 -3.4711 12.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1203 -158.0539 -284.8235 16.6637 10.3743 13.9483

JOB |

Energies

Energy Value Units
SCF Done: -2022.37907828 Eh
Zero-point correction 0.498470 Eh
Thermal correction to Energy 0.528068 Eh
Thermal correction to Enthalpy 0.529012 Eh
Thermal correction to Gibbs Free Energy 0.441940 Eh
Sum of electronic and zero-point Energies -2021.880608 Eh
Sum of electronic and thermal Energies -2021.851010 Eh
Sum of electronic and thermal Enthalpies -2021.850066 Eh
Sum of electronic and thermal Free Energies -2021.937139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0223 10.2200 -3.4711 12.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1203 -158.0539 -284.8235 16.6638 10.3743 13.9483

Report data Creative Commons License
This HTML file Creative Commons License