GENERAL INFO

Title: G32_G89_OOH16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193328
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: -2023.57750723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8420 -6.6896 -2.3405 17.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7828 -137.1990 -287.2514 -49.0439 17.8082 -1.8628

JOB |

Energies

Energy Value Units
SCF Done: -2023.57750723 Eh
Zero-point correction 0.521615 Eh
Thermal correction to Energy 0.551558 Eh
Thermal correction to Enthalpy 0.552503 Eh
Thermal correction to Gibbs Free Energy 0.464915 Eh
Sum of electronic and zero-point Energies -2023.055892 Eh
Sum of electronic and thermal Energies -2023.025949 Eh
Sum of electronic and thermal Enthalpies -2023.025005 Eh
Sum of electronic and thermal Free Energies -2023.112593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8420 -6.6896 -2.3405 17.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7828 -137.1990 -287.2514 -49.0439 17.8082 -1.8628

Report data Creative Commons License
This HTML file Creative Commons License