GENERAL INFO

Title: obn_an_m2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93211
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: -617.081930770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9598 10.5331 1.6412 10.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9334 -114.6326 -88.2844 5.1582 4.2895 -5.3180

JOB |

Energies

Energy Value Units
SCF Done: -617.081930770 Eh
Zero-point correction 0.253699 Eh
Thermal correction to Energy 0.270602 Eh
Thermal correction to Enthalpy 0.271546 Eh
Thermal correction to Gibbs Free Energy 0.205441 Eh
Sum of electronic and zero-point Energies -616.828232 Eh
Sum of electronic and thermal Energies -616.811329 Eh
Sum of electronic and thermal Enthalpies -616.810385 Eh
Sum of electronic and thermal Free Energies -616.876490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9599 10.5331 1.6412 10.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9334 -114.6326 -88.2844 5.1582 4.2895 -5.3180

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