GENERAL INFO

Title: obn_an_m1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93215
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H13O2
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: -501.331188661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0411 11.3847 5.2585 12.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6841 -102.5028 -77.6748 -0.9810 4.1449 -11.2589

JOB |

Energies

Energy Value Units
SCF Done: -501.331188661 Eh
Zero-point correction 0.199111 Eh
Thermal correction to Energy 0.211636 Eh
Thermal correction to Enthalpy 0.212580 Eh
Thermal correction to Gibbs Free Energy 0.158565 Eh
Sum of electronic and zero-point Energies -501.132077 Eh
Sum of electronic and thermal Energies -501.119553 Eh
Sum of electronic and thermal Enthalpies -501.118609 Eh
Sum of electronic and thermal Free Energies -501.172624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0411 11.3847 5.2585 12.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6841 -102.5028 -77.6748 -0.9810 4.1449 -11.2589

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