GENERAL INFO

Title: obn_rad_MeProp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93194
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: 0 2

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: -385.438398931 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0109 2.7499 1.9799 3.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3982 -52.2902 -56.6374 -0.0981 -0.1968 -6.6434

JOB |

Energies

Energy Value Units
SCF Done: -385.438398931 Eh
Zero-point correction 0.148196 Eh
Thermal correction to Energy 0.156750 Eh
Thermal correction to Enthalpy 0.157694 Eh
Thermal correction to Gibbs Free Energy 0.113066 Eh
Sum of electronic and zero-point Energies -385.290203 Eh
Sum of electronic and thermal Energies -385.281649 Eh
Sum of electronic and thermal Enthalpies -385.280705 Eh
Sum of electronic and thermal Free Energies -385.325333 Eh

Spin

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0109 2.7499 1.9799 3.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3982 -52.2902 -56.6374 -0.0981 -0.1968 -6.6434

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