GENERAL INFO

Title: P12_P109_OH21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193392
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: -1947.32786558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3762 6.5661 -0.2027 10.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.9265 -131.8335 -273.0396 7.4808 -3.5367 -2.6979

JOB |

Energies

Energy Value Units
SCF Done: -1947.32786558 Eh
Zero-point correction 0.497087 Eh
Thermal correction to Energy 0.525267 Eh
Thermal correction to Enthalpy 0.526211 Eh
Thermal correction to Gibbs Free Energy 0.442181 Eh
Sum of electronic and zero-point Energies -1946.830779 Eh
Sum of electronic and thermal Energies -1946.802599 Eh
Sum of electronic and thermal Enthalpies -1946.801654 Eh
Sum of electronic and thermal Free Energies -1946.885684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3762 6.5661 -0.2027 10.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.9265 -131.8335 -273.0396 7.4807 -3.5367 -2.6979

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