GENERAL INFO

Title: /1-Phenylethanol 1-Phenylethanol_0_2_C_radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432541
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C8H9O
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: -385.264930731 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7660

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7629 1.2763 0.6717 4.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1642 -54.4253 -53.8491 -13.5046 7.3146 1.6799

JOB |

Energies

Energy Value Units
SCF Done: -385.264930731 Eh
Zero-point correction 0.145287 Eh
Thermal correction to Energy 0.153938 Eh
Thermal correction to Enthalpy 0.154882 Eh
Thermal correction to Gibbs Free Energy 0.111171 Eh
Sum of electronic and zero-point Energies -385.119644 Eh
Sum of electronic and thermal Energies -385.110993 Eh
Sum of electronic and thermal Enthalpies -385.110048 Eh
Sum of electronic and thermal Free Energies -385.153760 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7660

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7630 1.2763 0.6717 4.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1643 -54.4253 -53.8491 -13.5046 7.3146 1.6799

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