GENERAL INFO

Title: P12_P109_OH16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193394
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: -1947.28354474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1359 8.6332 -0.3696 10.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.1543 -148.8372 -272.5562 18.0441 4.6949 -0.1178

JOB |

Energies

Energy Value Units
SCF Done: -1947.28354474 Eh
Zero-point correction 0.495578 Eh
Thermal correction to Energy 0.523933 Eh
Thermal correction to Enthalpy 0.524877 Eh
Thermal correction to Gibbs Free Energy 0.440673 Eh
Sum of electronic and zero-point Energies -1946.787966 Eh
Sum of electronic and thermal Energies -1946.759612 Eh
Sum of electronic and thermal Enthalpies -1946.758668 Eh
Sum of electronic and thermal Free Energies -1946.842872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1359 8.6332 -0.3696 10.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.1543 -148.8372 -272.5562 18.0441 4.6949 -0.1178

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