GENERAL INFO

Title: G32_G89_OOH36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193323
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: -2023.58818900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2756 1.8293 -18.2168 25.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2397 -109.0458 -338.8060 -69.7478 70.0971 7.3496

JOB |

Energies

Energy Value Units
SCF Done: -2023.58818900 Eh
Zero-point correction 0.521441 Eh
Thermal correction to Energy 0.552699 Eh
Thermal correction to Enthalpy 0.553643 Eh
Thermal correction to Gibbs Free Energy 0.461267 Eh
Sum of electronic and zero-point Energies -2023.066748 Eh
Sum of electronic and thermal Energies -2023.035490 Eh
Sum of electronic and thermal Enthalpies -2023.034546 Eh
Sum of electronic and thermal Free Energies -2023.126922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2756 1.8293 -18.2168 25.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2397 -109.0458 -338.8060 -69.7478 70.0971 7.3496

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