GENERAL INFO

Title: fl_cat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93250
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H15
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm - 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 Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -771.033001129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0466 0.0713 0.3144 0.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2409 -75.3518 -51.5302 -2.0021 0.2051 0.4269

JOB |

Energies

Energy Value Units
SCF Done: -771.033001129 Eh
Zero-point correction 0.286635 Eh
Thermal correction to Energy 0.301906 Eh
Thermal correction to Enthalpy 0.302850 Eh
Thermal correction to Gibbs Free Energy 0.243605 Eh
Sum of electronic and zero-point Energies -770.746366 Eh
Sum of electronic and thermal Energies -770.731095 Eh
Sum of electronic and thermal Enthalpies -770.730151 Eh
Sum of electronic and thermal Free Energies -770.789397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0466 0.0713 0.3144 0.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2409 -75.3518 -51.5301 -2.0021 0.2051 0.4269

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