GENERAL INFO

Title: 45-Ph-5DMeO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120697
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C8H8O
Calculation type: Single point Minimum
Method(s): AsymmetricIEFPCM m06
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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 Mesitylene
Eps= 2.265000
Eps(inf)= 2.248200

JOB |

Energies

Energy Value Units
SCF Done: -384.616318520 Eh
Zero-point correction 0.121666 Eh
Thermal correction to Energy 0.136621 Eh
Thermal correction to Enthalpy 0.137897 Eh
Thermal correction to Gibbs Free Energy 0.072474 Eh
Sum of electronic and zero-point Energies -384.494652 Eh
Sum of electronic and thermal Energies -384.479698 Eh
Sum of electronic and thermal Enthalpies -384.478421 Eh
Sum of electronic and thermal Free Energies -384.543844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1351 2.7729 0.0000 3.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6571 -49.3539 -54.0010 6.8510 0.0003 -0.0002

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