GENERAL INFO

Title: /DCM/ch3-EG_LG_DCM ch3ooh_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32790
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4O2
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

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: -190.918597299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1669 -1.0133 1.9557 2.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2532 -20.3564 -17.6858 -0.0492 -3.2441 -0.3302

JOB |

Energies

Energy Value Units
SCF Done: -190.918597299 Eh
Zero-point correction 0.054577 Eh
Thermal correction to Energy 0.058822 Eh
Thermal correction to Enthalpy 0.059766 Eh
Thermal correction to Gibbs Free Energy 0.029254 Eh
Sum of electronic and zero-point Energies -190.864021 Eh
Sum of electronic and thermal Energies -190.859775 Eh
Sum of electronic and thermal Enthalpies -190.858831 Eh
Sum of electronic and thermal Free Energies -190.889343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1669 -1.0133 1.9557 2.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2532 -20.3564 -17.6858 -0.0492 -3.2441 -0.3302

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