GENERAL INFO

Title: ch3c6h4ome_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66922
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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

JOB |

Energies

Energy Value Units
SCF Done: -386.199346190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0079 1.7996 -1.0123 2.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3034 -56.4794 -54.3260 0.0299 -0.0455 10.2234

JOB |

Energies

Energy Value Units
SCF Done: -386.199346190 Eh
Zero-point correction 0.159172 Eh
Thermal correction to Energy 0.167346 Eh
Thermal correction to Enthalpy 0.168291 Eh
Thermal correction to Gibbs Free Energy 0.125474 Eh
Sum of electronic and zero-point Energies -386.040175 Eh
Sum of electronic and thermal Energies -386.032000 Eh
Sum of electronic and thermal Enthalpies -386.031056 Eh
Sum of electronic and thermal Free Energies -386.073872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0079 1.7996 -1.0123 2.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3034 -56.4794 -54.3260 0.0299 -0.0455 10.2234

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