GENERAL INFO

Title: G32_G89_OH36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193340
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: -1948.43391661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6032 1.8263 -2.3960 10.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0846 -149.5675 -283.2631 -67.7589 13.6386 2.8850

JOB |

Energies

Energy Value Units
SCF Done: -1948.43391661 Eh
Zero-point correction 0.518167 Eh
Thermal correction to Energy 0.546867 Eh
Thermal correction to Enthalpy 0.547811 Eh
Thermal correction to Gibbs Free Energy 0.463214 Eh
Sum of electronic and zero-point Energies -1947.915749 Eh
Sum of electronic and thermal Energies -1947.887050 Eh
Sum of electronic and thermal Enthalpies -1947.886106 Eh
Sum of electronic and thermal Free Energies -1947.970702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6032 1.8263 -2.3960 10.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0846 -149.5675 -283.2631 -67.7590 13.6386 2.8850

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