GENERAL INFO

Title: G32_P109_OH105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193447
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 18 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

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: -1947.89045572 Eh

Spin

S^2

S**2 before annihilation = 1.2430

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.7061 -10.7016 -0.1924 24.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4506 -151.6133 -275.3294 -19.3639 6.2497 0.5694

JOB |

Energies

Energy Value Units
SCF Done: -1947.89045572 Eh
Zero-point correction 0.505336 Eh
Thermal correction to Energy 0.533928 Eh
Thermal correction to Enthalpy 0.534872 Eh
Thermal correction to Gibbs Free Energy 0.449632 Eh
Sum of electronic and zero-point Energies -1947.385120 Eh
Sum of electronic and thermal Energies -1947.356528 Eh
Sum of electronic and thermal Enthalpies -1947.355584 Eh
Sum of electronic and thermal Free Energies -1947.440824 Eh

Spin

S^2

S**2 before annihilation = 1.2430

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.7061 -10.7016 -0.1924 24.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4506 -151.6133 -275.3294 -19.3640 6.2497 0.5694

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