GENERAL INFO

Title: P12_P109_OH17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193393
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: -1947.28552935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1469 -10.9720 -0.0704 11.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2654 -144.9795 -271.7972 21.7747 1.5062 3.8266

JOB |

Energies

Energy Value Units
SCF Done: -1947.28552935 Eh
Zero-point correction 0.495584 Eh
Thermal correction to Energy 0.523925 Eh
Thermal correction to Enthalpy 0.524869 Eh
Thermal correction to Gibbs Free Energy 0.440067 Eh
Sum of electronic and zero-point Energies -1946.789945 Eh
Sum of electronic and thermal Energies -1946.761605 Eh
Sum of electronic and thermal Enthalpies -1946.760660 Eh
Sum of electronic and thermal Free Energies -1946.845462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1469 -10.9720 -0.0704 11.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2654 -144.9795 -271.7972 21.7748 1.5062 3.8266

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