GENERAL INFO

Title: G32_G89_OH21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193344
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 19 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: -1948.50603723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7024 -6.4242 -0.6727 6.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7341 -174.8623 -279.4299 -26.5054 -7.3864 7.3985

JOB |

Energies

Energy Value Units
SCF Done: -1948.50603723 Eh
Zero-point correction 0.521303 Eh
Thermal correction to Energy 0.549489 Eh
Thermal correction to Enthalpy 0.550433 Eh
Thermal correction to Gibbs Free Energy 0.466896 Eh
Sum of electronic and zero-point Energies -1947.984734 Eh
Sum of electronic and thermal Energies -1947.956549 Eh
Sum of electronic and thermal Enthalpies -1947.955604 Eh
Sum of electronic and thermal Free Energies -1948.039142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7023 -6.4241 -0.6727 6.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7342 -174.8622 -279.4299 -26.5053 -7.3863 7.3985

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