GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3oh ch3oh-cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32905
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4ClO
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: -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: -576.162540428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8827 -1.5225 0.0010 9.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8454 -28.4040 -31.2627 -6.3221 0.0029 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -576.162540428 Eh
Zero-point correction 0.051475 Eh
Thermal correction to Energy 0.057265 Eh
Thermal correction to Enthalpy 0.058209 Eh
Thermal correction to Gibbs Free Energy 0.020808 Eh
Sum of electronic and zero-point Energies -576.111065 Eh
Sum of electronic and thermal Energies -576.105276 Eh
Sum of electronic and thermal Enthalpies -576.104332 Eh
Sum of electronic and thermal Free Energies -576.141732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8827 -1.5225 0.0010 9.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8454 -28.4040 -31.2627 -6.3221 0.0029 -0.0007

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