GENERAL INFO

Title: 05_R_Phenylethanol
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120440
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C8H10O
Calculation type: Geometry optimization Minimum
Method(s): B3LYP AsymmetricIEFPCM - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -386.134289100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1997 0.9759 1.5258 1.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2452 -49.1365 -55.4813 -1.8881 -3.0577 -4.3124

JOB |

Energies

Energy Value Units
SCF Done: -386.134289100 Eh
Zero-point correction 0.161703 Eh
Thermal correction to Energy 0.169862 Eh
Thermal correction to Enthalpy 0.170806 Eh
Thermal correction to Gibbs Free Energy 0.128717 Eh
Sum of electronic and zero-point Energies -385.972586 Eh
Sum of electronic and thermal Energies -385.964427 Eh
Sum of electronic and thermal Enthalpies -385.963483 Eh
Sum of electronic and thermal Free Energies -386.005572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1997 0.9759 1.5258 1.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2452 -49.1365 -55.4813 -1.8881 -3.0577 -4.3124

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