GENERAL INFO

Title: flobn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93229
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C28H24O
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: 0 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: -1156.73634958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3903 -0.1603 1.1459 1.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7354 -151.3409 -152.8510 -0.6945 2.7449 -5.2403

JOB |

Energies

Energy Value Units
SCF Done: -1156.73634958 Eh
Zero-point correction 0.438197 Eh
Thermal correction to Energy 0.462909 Eh
Thermal correction to Enthalpy 0.463853 Eh
Thermal correction to Gibbs Free Energy 0.378495 Eh
Sum of electronic and zero-point Energies -1156.298153 Eh
Sum of electronic and thermal Energies -1156.273441 Eh
Sum of electronic and thermal Enthalpies -1156.272497 Eh
Sum of electronic and thermal Free Energies -1156.357854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3903 -0.1603 1.1460 1.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7353 -151.3408 -152.8507 -0.6945 2.7449 -5.2402

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