GENERAL INFO

Title: G32_G89_OOH-21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193311
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: -2023.74255764 Eh

Spin

S^2

S**2 before annihilation = 0.8172

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6783 -0.5239 -1.4503 7.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9731 -227.8583 -291.3486 -11.8762 -21.0763 5.3603

JOB |

Energies

Energy Value Units
SCF Done: -2023.74255764 Eh
Zero-point correction 0.519838 Eh
Thermal correction to Energy 0.549754 Eh
Thermal correction to Enthalpy 0.550698 Eh
Thermal correction to Gibbs Free Energy 0.462610 Eh
Sum of electronic and zero-point Energies -2023.222720 Eh
Sum of electronic and thermal Energies -2023.192804 Eh
Sum of electronic and thermal Enthalpies -2023.191860 Eh
Sum of electronic and thermal Free Energies -2023.279947 Eh

Spin

S^2

S**2 before annihilation = 0.8172

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6783 -0.5239 -1.4503 7.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9731 -227.8584 -291.3486 -11.8763 -21.0763 5.3603

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