GENERAL INFO

Title: smC-E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60507
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: -959.516696865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9781 0.8397 -0.9460 2.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9726 -114.1678 -126.5328 -0.9055 1.8755 -7.6616

JOB |

Energies

Energy Value Units
SCF Done: -959.516696865 Eh
Zero-point correction 0.314563 Eh
Thermal correction to Energy 0.336275 Eh
Thermal correction to Enthalpy 0.337219 Eh
Thermal correction to Gibbs Free Energy 0.260824 Eh
Sum of electronic and zero-point Energies -959.202134 Eh
Sum of electronic and thermal Energies -959.180422 Eh
Sum of electronic and thermal Enthalpies -959.179478 Eh
Sum of electronic and thermal Free Energies -959.255873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9781 0.8397 -0.9460 2.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9726 -114.1678 -126.5328 -0.9055 1.8754 -7.6616

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