GENERAL INFO

Title: P12_P109_OH52
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193384
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 17 N 2 O 1
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: -1947.22470866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9175 10.2883 -2.0489 13.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2277 -142.6551 -279.9131 19.3147 -4.7610 10.4869

JOB |

Energies

Energy Value Units
SCF Done: -1947.22470866 Eh
Zero-point correction 0.493009 Eh
Thermal correction to Energy 0.521502 Eh
Thermal correction to Enthalpy 0.522446 Eh
Thermal correction to Gibbs Free Energy 0.438262 Eh
Sum of electronic and zero-point Energies -1946.731700 Eh
Sum of electronic and thermal Energies -1946.703207 Eh
Sum of electronic and thermal Enthalpies -1946.702262 Eh
Sum of electronic and thermal Free Energies -1946.786447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9175 10.2883 -2.0489 13.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2279 -142.6551 -279.9131 19.3148 -4.7610 10.4869

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