GENERAL INFO

Title: D12
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67364
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: -543.544792040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0819 -1.1318 0.0236 1.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5585 -50.2205 -72.5578 1.2355 5.3577 -0.1313

JOB |

Energies

Energy Value Units
SCF Done: -543.544792040 Eh
Zero-point correction 0.271897 Eh
Thermal correction to Energy 0.285092 Eh
Thermal correction to Enthalpy 0.286036 Eh
Thermal correction to Gibbs Free Energy 0.233535 Eh
Sum of electronic and zero-point Energies -543.272895 Eh
Sum of electronic and thermal Energies -543.259700 Eh
Sum of electronic and thermal Enthalpies -543.258756 Eh
Sum of electronic and thermal Free Energies -543.311257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0820 -1.1318 0.0236 1.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5585 -50.2204 -72.5578 1.2355 5.3577 -0.1313

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