GENERAL INFO

Title: obn_an_MeProp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93198
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C8H9O
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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 MethylPropanoate
Eps= 6.077700
Eps(inf)= 1.897506

JOB |

Energies

Energy Value Units
SCF Done: -385.561434511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5304 12.1769 -1.0499 12.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5470 -95.0726 -59.0008 -11.5937 1.4393 2.8188

JOB |

Energies

Energy Value Units
SCF Done: -385.561434511 Eh
Zero-point correction 0.145741 Eh
Thermal correction to Energy 0.154143 Eh
Thermal correction to Enthalpy 0.155088 Eh
Thermal correction to Gibbs Free Energy 0.111712 Eh
Sum of electronic and zero-point Energies -385.415694 Eh
Sum of electronic and thermal Energies -385.407291 Eh
Sum of electronic and thermal Enthalpies -385.406347 Eh
Sum of electronic and thermal Free Energies -385.449723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5304 12.1769 -1.0499 12.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5470 -95.0726 -59.0008 -11.5936 1.4393 2.8188

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