GENERAL INFO

Title: G32_G89_OOH-41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193308
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): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -2023.74796977 Eh

Spin

S^2

S**2 before annihilation = 0.8188

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2829 -2.5772 -1.3528 9.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4495 -220.9130 -290.9514 -9.5319 -14.6259 6.5863

JOB |

Energies

Energy Value Units
SCF Done: -2023.74796977 Eh
Zero-point correction 0.519115 Eh
Thermal correction to Energy 0.549240 Eh
Thermal correction to Enthalpy 0.550184 Eh
Thermal correction to Gibbs Free Energy 0.461496 Eh
Sum of electronic and zero-point Energies -2023.228855 Eh
Sum of electronic and thermal Energies -2023.198730 Eh
Sum of electronic and thermal Enthalpies -2023.197785 Eh
Sum of electronic and thermal Free Energies -2023.286474 Eh

Spin

S^2

S**2 before annihilation = 0.8188

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2829 -2.5772 -1.3528 9.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4494 -220.9130 -290.9515 -9.5319 -14.6259 6.5863

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