GENERAL INFO

Title: P12_P109_OH32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193387
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: -1947.33547467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3428 10.1203 -0.2241 13.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.2578 -150.6622 -273.9961 20.5369 -2.1451 7.5811

JOB |

Energies

Energy Value Units
SCF Done: -1947.33547467 Eh
Zero-point correction 0.497186 Eh
Thermal correction to Energy 0.525346 Eh
Thermal correction to Enthalpy 0.526290 Eh
Thermal correction to Gibbs Free Energy 0.441896 Eh
Sum of electronic and zero-point Energies -1946.838289 Eh
Sum of electronic and thermal Energies -1946.810129 Eh
Sum of electronic and thermal Enthalpies -1946.809184 Eh
Sum of electronic and thermal Free Energies -1946.893578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3428 10.1203 -0.2240 13.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.2578 -150.6623 -273.9961 20.5369 -2.1451 7.5811

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