GENERAL INFO

Title: flobn_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93228
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C28H24O
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: 0 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: -1156.73436387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3180 -0.1941 1.0457 1.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0214 -153.1162 -153.4173 -0.2744 2.6907 -4.7862

JOB |

Energies

Energy Value Units
SCF Done: -1156.73436387 Eh
Zero-point correction 0.438125 Eh
Thermal correction to Energy 0.462893 Eh
Thermal correction to Enthalpy 0.463837 Eh
Thermal correction to Gibbs Free Energy 0.377424 Eh
Sum of electronic and zero-point Energies -1156.296239 Eh
Sum of electronic and thermal Energies -1156.271471 Eh
Sum of electronic and thermal Enthalpies -1156.270526 Eh
Sum of electronic and thermal Free Energies -1156.356940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3180 -0.1941 1.0457 1.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0213 -153.1162 -153.4173 -0.2744 2.6907 -4.7862

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