GENERAL INFO

Title: 36-PhMeO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120686
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C8H8O
Calculation type: Geometry optimization Minimum
Method(s): AsymmetricIEFPCM
Temperature 403.150 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 Mesitylene
Eps= 2.265000
Eps(inf)= 2.248200

JOB |

Energies

Energy Value Units
SCF Done: -384.616318520 Eh

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

JOB |

Energies

Energy Value Units
SCF Done: -384.616318520 Eh
Zero-point correction 0.137997 Eh
Thermal correction to Energy 0.151581 Eh
Thermal correction to Enthalpy 0.152858 Eh
Thermal correction to Gibbs Free Energy 0.089898 Eh
Sum of electronic and zero-point Energies -384.478321 Eh
Sum of electronic and thermal Energies -384.464738 Eh
Sum of electronic and thermal Enthalpies -384.463461 Eh
Sum of electronic and thermal Free Energies -384.526421 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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