GENERAL INFO

Title: P12_P109_OH25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193390
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 17 N 2 O 1
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: -1947.27513329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5213 -9.3686 -1.6835 10.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8311 -127.2894 -276.8967 13.9921 7.5865 8.5033

JOB |

Energies

Energy Value Units
SCF Done: -1947.27513329 Eh
Zero-point correction 0.496123 Eh
Thermal correction to Energy 0.524277 Eh
Thermal correction to Enthalpy 0.525221 Eh
Thermal correction to Gibbs Free Energy 0.441408 Eh
Sum of electronic and zero-point Energies -1946.779011 Eh
Sum of electronic and thermal Energies -1946.750857 Eh
Sum of electronic and thermal Enthalpies -1946.749912 Eh
Sum of electronic and thermal Free Energies -1946.833725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5213 -9.3686 -1.6835 10.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8311 -127.2894 -276.8967 13.9920 7.5865 8.5033

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