GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och3 ch3och3-c6h5_6311+Gd_ch2cl2sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32909
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H11O
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 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: -386.829415235 Eh
Zero-point correction 0.166218 Eh
Thermal correction to Energy 0.175455 Eh
Thermal correction to Enthalpy 0.176400 Eh
Thermal correction to Gibbs Free Energy 0.128620 Eh
Sum of electronic and zero-point Energies -386.663197 Eh
Sum of electronic and thermal Energies -386.653960 Eh
Sum of electronic and thermal Enthalpies -386.653016 Eh
Sum of electronic and thermal Free Energies -386.700795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1293 -3.6684 1.5375 5.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0639 -66.7886 -65.1464 10.7568 -1.7821 2.3400

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