GENERAL INFO

Title: smD-Z
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60656
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C12H16O4
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: -767.764730152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7455 0.6456 0.5265 1.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4580 -101.0010 -87.4609 -0.3808 0.1319 9.6273

JOB |

Energies

Energy Value Units
SCF Done: -767.764730152 Eh
Zero-point correction 0.261410 Eh
Thermal correction to Energy 0.279995 Eh
Thermal correction to Enthalpy 0.280939 Eh
Thermal correction to Gibbs Free Energy 0.214096 Eh
Sum of electronic and zero-point Energies -767.503320 Eh
Sum of electronic and thermal Energies -767.484735 Eh
Sum of electronic and thermal Enthalpies -767.483791 Eh
Sum of electronic and thermal Free Energies -767.550634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7455 0.6456 0.5265 1.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4580 -101.0010 -87.4609 -0.3808 0.1319 9.6273

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