GENERAL INFO

Title: fl_cat_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93249
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H15
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 MethylButanoate
Eps= 5.560700
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -771.024802839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0457 0.0685 0.2995 0.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2638 -75.1727 -50.7149 -1.9217 0.1919 0.4477

JOB |

Energies

Energy Value Units
SCF Done: -771.024802839 Eh
Zero-point correction 0.286621 Eh
Thermal correction to Energy 0.301878 Eh
Thermal correction to Enthalpy 0.302822 Eh
Thermal correction to Gibbs Free Energy 0.243736 Eh
Sum of electronic and zero-point Energies -770.738182 Eh
Sum of electronic and thermal Energies -770.722925 Eh
Sum of electronic and thermal Enthalpies -770.721981 Eh
Sum of electronic and thermal Free Energies -770.781066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0457 0.0685 0.2995 0.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2638 -75.1727 -50.7149 -1.9217 0.1919 0.4477

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