GENERAL INFO

Title: D18b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67361
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C14H16
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: -543.130826235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0881 -0.4646 -0.2386 0.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7933 -79.7185 -82.7214 -2.0040 2.9044 2.0975

JOB |

Energies

Energy Value Units
SCF Done: -543.130826235 Eh
Zero-point correction 0.260265 Eh
Thermal correction to Energy 0.272902 Eh
Thermal correction to Enthalpy 0.273846 Eh
Thermal correction to Gibbs Free Energy 0.221698 Eh
Sum of electronic and zero-point Energies -542.870561 Eh
Sum of electronic and thermal Energies -542.857924 Eh
Sum of electronic and thermal Enthalpies -542.856980 Eh
Sum of electronic and thermal Free Energies -542.909129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0881 -0.4646 -0.2386 0.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7933 -79.7185 -82.7214 -2.0040 2.9044 2.0975

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