GENERAL INFO

Title: flobn_meoh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93227
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C29H28O2
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: -1272.47872376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1234 -0.0980 2.3694 2.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6599 -161.6044 -173.5939 5.8974 1.8765 6.2663

JOB |

Energies

Energy Value Units
SCF Done: -1272.47872376 Eh
Zero-point correction 0.492756 Eh
Thermal correction to Energy 0.521628 Eh
Thermal correction to Enthalpy 0.522572 Eh
Thermal correction to Gibbs Free Energy 0.429615 Eh
Sum of electronic and zero-point Energies -1271.985968 Eh
Sum of electronic and thermal Energies -1271.957096 Eh
Sum of electronic and thermal Enthalpies -1271.956152 Eh
Sum of electronic and thermal Free Energies -1272.049109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1234 -0.0980 2.3694 2.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6599 -161.6044 -173.5938 5.8974 1.8765 6.2663

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