GENERAL INFO

Title: /DCM/EG_LG_DCM och3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32827
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3O
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C3V NOp 6

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: -115.238422569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -3.6542 3.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0045 -17.0045 -21.5815 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -115.238422569 Eh
Zero-point correction 0.036094 Eh
Thermal correction to Energy 0.039005 Eh
Thermal correction to Enthalpy 0.039949 Eh
Thermal correction to Gibbs Free Energy 0.014873 Eh
Sum of electronic and zero-point Energies -115.202329 Eh
Sum of electronic and thermal Energies -115.199418 Eh
Sum of electronic and thermal Enthalpies -115.198473 Eh
Sum of electronic and thermal Free Energies -115.223550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -3.6542 3.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0045 -17.0045 -21.5815 -0.0000 0.0000 0.0000

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