GENERAL INFO

Title: /1-(4-Methoxyphenyl)ethanol 1-(4-Methoxyphenyl)ethanol_0_2_O_radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432563
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: -499.686826011 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7535

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1526 3.7941 -1.6899 5.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6049 -77.1925 -70.6405 -16.8004 7.2498 7.6522

JOB |

Energies

Energy Value Units
SCF Done: -499.686826011 Eh
Zero-point correction 0.176333 Eh
Thermal correction to Energy 0.187155 Eh
Thermal correction to Enthalpy 0.188099 Eh
Thermal correction to Gibbs Free Energy 0.139277 Eh
Sum of electronic and zero-point Energies -499.510493 Eh
Sum of electronic and thermal Energies -499.499671 Eh
Sum of electronic and thermal Enthalpies -499.498727 Eh
Sum of electronic and thermal Free Energies -499.547549 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7535

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1526 3.7941 -1.6899 5.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6049 -77.1925 -70.6405 -16.8004 7.2498 7.6522

Report data Creative Commons License
This HTML file Creative Commons License