GENERAL INFO

Title: P12_P109_OOH25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193374
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: -2022.38488964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8559 -8.6915 -3.2438 10.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3165 -127.8326 -284.2031 8.7712 9.0377 11.6769

JOB |

Energies

Energy Value Units
SCF Done: -2022.38488964 Eh
Zero-point correction 0.499346 Eh
Thermal correction to Energy 0.528646 Eh
Thermal correction to Enthalpy 0.529590 Eh
Thermal correction to Gibbs Free Energy 0.443535 Eh
Sum of electronic and zero-point Energies -2021.885544 Eh
Sum of electronic and thermal Energies -2021.856243 Eh
Sum of electronic and thermal Enthalpies -2021.855299 Eh
Sum of electronic and thermal Free Energies -2021.941355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8559 -8.6915 -3.2438 10.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3165 -127.8326 -284.2031 8.7713 9.0377 11.6769

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