GENERAL INFO

Title: /1-Phenylethanol 1-Phenylethanol_+1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432543
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C8H10O
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: -385.669341794 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7560

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.1108 -6.6735 9.2182 30.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
146.1545 -33.6938 -33.7431 40.7082 -52.6610 -15.5795

JOB |

Energies

Energy Value Units
SCF Done: -385.669341794 Eh
Zero-point correction 0.156664 Eh
Thermal correction to Energy 0.165370 Eh
Thermal correction to Enthalpy 0.166314 Eh
Thermal correction to Gibbs Free Energy 0.122755 Eh
Sum of electronic and zero-point Energies -385.512677 Eh
Sum of electronic and thermal Energies -385.503972 Eh
Sum of electronic and thermal Enthalpies -385.503027 Eh
Sum of electronic and thermal Free Energies -385.546587 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7560

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.1108 -6.6735 9.2182 30.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
146.1545 -33.6937 -33.7431 40.7083 -52.6610 -15.5795

Report data Creative Commons License
This HTML file Creative Commons License