GENERAL INFO

Title: P12_P109_OH92
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193380
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: -1947.27202187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1460 -13.9892 0.2067 14.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4244 -137.1494 -271.3226 31.1124 -0.2440 0.3130

JOB |

Energies

Energy Value Units
SCF Done: -1947.27202187 Eh
Zero-point correction 0.495420 Eh
Thermal correction to Energy 0.523839 Eh
Thermal correction to Enthalpy 0.524783 Eh
Thermal correction to Gibbs Free Energy 0.439452 Eh
Sum of electronic and zero-point Energies -1946.776601 Eh
Sum of electronic and thermal Energies -1946.748183 Eh
Sum of electronic and thermal Enthalpies -1946.747238 Eh
Sum of electronic and thermal Free Energies -1946.832569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1459 -13.9892 0.2067 14.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4245 -137.1494 -271.3226 31.1126 -0.2440 0.3130

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