GENERAL INFO

Title: G32_G89_OOH41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193322
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: -2023.63264198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0572 -2.7892 -2.2496 6.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9630 -183.7599 -284.1294 -22.8945 -20.6453 6.2891

JOB |

Energies

Energy Value Units
SCF Done: -2023.63264198 Eh
Zero-point correction 0.523315 Eh
Thermal correction to Energy 0.552970 Eh
Thermal correction to Enthalpy 0.553914 Eh
Thermal correction to Gibbs Free Energy 0.466321 Eh
Sum of electronic and zero-point Energies -2023.109327 Eh
Sum of electronic and thermal Energies -2023.079672 Eh
Sum of electronic and thermal Enthalpies -2023.078728 Eh
Sum of electronic and thermal Free Energies -2023.166321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0572 -2.7892 -2.2496 6.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9630 -183.7599 -284.1294 -22.8945 -20.6453 6.2891

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