GENERAL INFO

Title: /1-(4-Methoxyphenyl)ethanol 1-(4-Methoxyphenyl)ethanol_0_2_C_radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432561
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C9H11O2
Calculation type: Geometry optimization Minimum
Method(s): UTPSSTPSS
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
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -499.720654632 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7656

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8671 3.0081 0.6962 3.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1711 -73.6075 -65.3945 -26.5455 -0.8566 6.6553

JOB |

Energies

Energy Value Units
SCF Done: -499.720654632 Eh
Zero-point correction 0.177194 Eh
Thermal correction to Energy 0.188464 Eh
Thermal correction to Enthalpy 0.189408 Eh
Thermal correction to Gibbs Free Energy 0.139681 Eh
Sum of electronic and zero-point Energies -499.543460 Eh
Sum of electronic and thermal Energies -499.532191 Eh
Sum of electronic and thermal Enthalpies -499.531247 Eh
Sum of electronic and thermal Free Energies -499.580974 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7656

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8671 3.0081 0.6962 3.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1712 -73.6075 -65.3945 -26.5455 -0.8566 6.6553

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