GENERAL INFO

Title: D19anti
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67359
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C14H17
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: 1 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: -543.533025451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2140 3.5614 -0.6905 4.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1270 -49.5558 -74.3331 -2.4616 5.6194 2.8370

JOB |

Energies

Energy Value Units
SCF Done: -543.533025451 Eh
Zero-point correction 0.272949 Eh
Thermal correction to Energy 0.285673 Eh
Thermal correction to Enthalpy 0.286617 Eh
Thermal correction to Gibbs Free Energy 0.234325 Eh
Sum of electronic and zero-point Energies -543.260077 Eh
Sum of electronic and thermal Energies -543.247353 Eh
Sum of electronic and thermal Enthalpies -543.246409 Eh
Sum of electronic and thermal Free Energies -543.298700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2140 3.5614 -0.6905 4.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1270 -49.5557 -74.3331 -2.4616 5.6194 2.8370

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