GENERAL INFO

Title: G32_G89_OOH25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193325
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): 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: -2023.56207806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3486 12.8978 -2.9783 13.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7432 -164.8653 -288.8651 -64.7563 23.3104 -3.0649

JOB |

Energies

Energy Value Units
SCF Done: -2023.56207806 Eh
Zero-point correction 0.521440 Eh
Thermal correction to Energy 0.551300 Eh
Thermal correction to Enthalpy 0.552244 Eh
Thermal correction to Gibbs Free Energy 0.464806 Eh
Sum of electronic and zero-point Energies -2023.040638 Eh
Sum of electronic and thermal Energies -2023.010778 Eh
Sum of electronic and thermal Enthalpies -2023.009834 Eh
Sum of electronic and thermal Free Energies -2023.097272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3486 12.8978 -2.9783 13.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7433 -164.8653 -288.8651 -64.7562 23.3104 -3.0649

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