GENERAL INFO

Title: G32_G89_OOH81
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193318
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: -2023.57288098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9535 -0.9158 -2.5862 16.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5580 -166.6943 -285.2609 -79.4143 7.0646 18.5061

JOB |

Energies

Energy Value Units
SCF Done: -2023.57288098 Eh
Zero-point correction 0.521891 Eh
Thermal correction to Energy 0.551938 Eh
Thermal correction to Enthalpy 0.552883 Eh
Thermal correction to Gibbs Free Energy 0.464551 Eh
Sum of electronic and zero-point Energies -2023.050990 Eh
Sum of electronic and thermal Energies -2023.020943 Eh
Sum of electronic and thermal Enthalpies -2023.019998 Eh
Sum of electronic and thermal Free Energies -2023.108330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9536 -0.9157 -2.5862 16.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5580 -166.6943 -285.2609 -79.4143 7.0646 18.5061

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