GENERAL INFO

Title: P12_P109_OH61
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193382
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: -1947.32555997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0931 8.4036 -0.4688 13.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4858 -160.8048 -274.0796 21.3975 0.6069 9.8124

JOB |

Energies

Energy Value Units
SCF Done: -1947.32555997 Eh
Zero-point correction 0.496509 Eh
Thermal correction to Energy 0.524740 Eh
Thermal correction to Enthalpy 0.525684 Eh
Thermal correction to Gibbs Free Energy 0.441156 Eh
Sum of electronic and zero-point Energies -1946.829051 Eh
Sum of electronic and thermal Energies -1946.800820 Eh
Sum of electronic and thermal Enthalpies -1946.799876 Eh
Sum of electronic and thermal Free Energies -1946.884404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0931 8.4036 -0.4688 13.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4858 -160.8048 -274.0796 21.3975 0.6069 9.8124

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