GENERAL INFO

Title: smA-Z
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60618
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H20O5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1074.02176884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4748 2.0093 0.4854 2.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4506 -138.6975 -120.0292 -4.8753 6.9283 6.0575

JOB |

Energies

Energy Value Units
SCF Done: -1074.02176884 Eh
Zero-point correction 0.347886 Eh
Thermal correction to Energy 0.371938 Eh
Thermal correction to Enthalpy 0.372882 Eh
Thermal correction to Gibbs Free Energy 0.292012 Eh
Sum of electronic and zero-point Energies -1073.673882 Eh
Sum of electronic and thermal Energies -1073.649831 Eh
Sum of electronic and thermal Enthalpies -1073.648887 Eh
Sum of electronic and thermal Free Energies -1073.729757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4748 2.0093 0.4854 2.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4506 -138.6974 -120.0292 -4.8753 6.9283 6.0575

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