GENERAL INFO

Title: obn_an_m2c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93207
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H17O3
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: -617.081974800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4838 12.4916 2.9873 13.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7624 -126.1338 -90.2239 -13.3219 0.6294 -5.9016

JOB |

Energies

Energy Value Units
SCF Done: -617.081974800 Eh
Zero-point correction 0.254111 Eh
Thermal correction to Energy 0.270649 Eh
Thermal correction to Enthalpy 0.271593 Eh
Thermal correction to Gibbs Free Energy 0.206599 Eh
Sum of electronic and zero-point Energies -616.827864 Eh
Sum of electronic and thermal Energies -616.811326 Eh
Sum of electronic and thermal Enthalpies -616.810381 Eh
Sum of electronic and thermal Free Energies -616.875376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4838 12.4916 2.9873 13.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7624 -126.1338 -90.2239 -13.3219 0.6294 -5.9016

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