GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C19H26O2
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -890.034548813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6274 -0.8282 1.8451 2.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3745 -145.0917 -80.8690 5.9195 15.6099 8.1178

JOB |

Energies

Energy Value Units
SCF Done: -890.034548813 Eh
Zero-point correction 0.397324 Eh
Thermal correction to Energy 0.420857 Eh
Thermal correction to Enthalpy 0.421801 Eh
Thermal correction to Gibbs Free Energy 0.342896 Eh
Sum of electronic and zero-point Energies -889.637225 Eh
Sum of electronic and thermal Energies -889.613692 Eh
Sum of electronic and thermal Enthalpies -889.612748 Eh
Sum of electronic and thermal Free Energies -889.691653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6274 -0.8282 1.8451 2.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3745 -145.0916 -80.8691 5.9195 15.6099 8.1178

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