GENERAL INFO

Title: D19syn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67356
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C14H17
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -543.535172015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3214 2.8017 0.1295 4.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9925 -49.7422 -72.9493 -2.4397 6.1359 0.1660

JOB |

Energies

Energy Value Units
SCF Done: -543.535172015 Eh
Zero-point correction 0.272883 Eh
Thermal correction to Energy 0.285819 Eh
Thermal correction to Enthalpy 0.286763 Eh
Thermal correction to Gibbs Free Energy 0.233655 Eh
Sum of electronic and zero-point Energies -543.262289 Eh
Sum of electronic and thermal Energies -543.249353 Eh
Sum of electronic and thermal Enthalpies -543.248409 Eh
Sum of electronic and thermal Free Energies -543.301517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3214 2.8017 0.1295 4.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9925 -49.7423 -72.9493 -2.4397 6.1359 0.1660

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