GENERAL INFO

Title: G32_P109_OOH-104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193412
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 18 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: 0 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: -2023.13479229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2321 3.7382 -1.9338 17.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.1393 -223.1793 -291.0028 -30.4075 11.7037 14.6678

JOB |

Energies

Energy Value Units
SCF Done: -2023.13479229 Eh
Zero-point correction 0.508425 Eh
Thermal correction to Energy 0.538501 Eh
Thermal correction to Enthalpy 0.539445 Eh
Thermal correction to Gibbs Free Energy 0.450841 Eh
Sum of electronic and zero-point Energies -2022.626367 Eh
Sum of electronic and thermal Energies -2022.596291 Eh
Sum of electronic and thermal Enthalpies -2022.595347 Eh
Sum of electronic and thermal Free Energies -2022.683951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2322 3.7382 -1.9338 17.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.1394 -223.1793 -291.0028 -30.4077 11.7037 14.6678

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