GENERAL INFO

Title: smC-Z
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60607
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H18O4
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: -959.512891922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0718 1.1344 -0.1165 2.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0694 -125.0353 -109.5760 -6.7622 4.5429 11.0661

JOB |

Energies

Energy Value Units
SCF Done: -959.512891922 Eh
Zero-point correction 0.315004 Eh
Thermal correction to Energy 0.336467 Eh
Thermal correction to Enthalpy 0.337412 Eh
Thermal correction to Gibbs Free Energy 0.262829 Eh
Sum of electronic and zero-point Energies -959.197888 Eh
Sum of electronic and thermal Energies -959.176425 Eh
Sum of electronic and thermal Enthalpies -959.175480 Eh
Sum of electronic and thermal Free Energies -959.250062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0718 1.1344 -0.1165 2.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0694 -125.0353 -109.5760 -6.7622 4.5430 11.0661

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