GENERAL INFO

Title: G32_G89_OH41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193339
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: -1948.52607481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7286 -2.1920 -1.0344 7.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5740 -185.4045 -278.3254 -28.8700 -10.3341 6.3130

JOB |

Energies

Energy Value Units
SCF Done: -1948.52607481 Eh
Zero-point correction 0.521309 Eh
Thermal correction to Energy 0.549631 Eh
Thermal correction to Enthalpy 0.550575 Eh
Thermal correction to Gibbs Free Energy 0.466322 Eh
Sum of electronic and zero-point Energies -1948.004766 Eh
Sum of electronic and thermal Energies -1947.976444 Eh
Sum of electronic and thermal Enthalpies -1947.975500 Eh
Sum of electronic and thermal Free Energies -1948.059753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7287 -2.1920 -1.0344 7.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5741 -185.4045 -278.3254 -28.8699 -10.3341 6.3130

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