GENERAL INFO

Title: P12_P109_OH41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193385
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: -1947.33547462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3445 10.1196 -0.2229 13.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.2632 -150.6596 -274.0006 20.5430 -2.1243 7.5790

JOB |

Energies

Energy Value Units
SCF Done: -1947.33547462 Eh
Zero-point correction 0.497184 Eh
Thermal correction to Energy 0.525345 Eh
Thermal correction to Enthalpy 0.526289 Eh
Thermal correction to Gibbs Free Energy 0.441891 Eh
Sum of electronic and zero-point Energies -1946.838291 Eh
Sum of electronic and thermal Energies -1946.810130 Eh
Sum of electronic and thermal Enthalpies -1946.809185 Eh
Sum of electronic and thermal Free Energies -1946.893583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3445 10.1196 -0.2229 13.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.2633 -150.6596 -274.0006 20.5430 -2.1243 7.5790

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