GENERAL INFO

Title: P12_P109_OOH52
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193368
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 17 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: -2022.38066808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0645 14.5579 -18.4063 23.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9898 -121.6838 -337.3320 -2.5725 5.8258 53.9626

JOB |

Energies

Energy Value Units
SCF Done: -2022.38066808 Eh
Zero-point correction 0.497567 Eh
Thermal correction to Energy 0.528346 Eh
Thermal correction to Enthalpy 0.529291 Eh
Thermal correction to Gibbs Free Energy 0.437874 Eh
Sum of electronic and zero-point Energies -2021.883101 Eh
Sum of electronic and thermal Energies -2021.852322 Eh
Sum of electronic and thermal Enthalpies -2021.851378 Eh
Sum of electronic and thermal Free Energies -2021.942794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0645 14.5579 -18.4063 23.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9898 -121.6838 -337.3320 -2.5725 5.8259 53.9626

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