GENERAL INFO

Title: /1-(4-Methoxyphenyl)ethanol 1-(4-Methoxyphenyl)ethanol_+1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432564
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C9H12O2
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: 1 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: -500.150931312 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7555

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-34.5711 -6.0260 6.9436 35.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
231.4786 -50.1580 -49.5150 45.1960 -39.9391 -12.5219

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Energies

Energy Value Units
SCF Done: -500.150931312 Eh
Zero-point correction 0.189522 Eh
Thermal correction to Energy 0.201023 Eh
Thermal correction to Enthalpy 0.201967 Eh
Thermal correction to Gibbs Free Energy 0.151184 Eh
Sum of electronic and zero-point Energies -499.961409 Eh
Sum of electronic and thermal Energies -499.949908 Eh
Sum of electronic and thermal Enthalpies -499.948964 Eh
Sum of electronic and thermal Free Energies -499.999748 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7555

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-34.5711 -6.0260 6.9436 35.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
231.4780 -50.1580 -49.5150 45.1959 -39.9391 -12.5219

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