GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och3 ch3och3-cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32928
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6ClO
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 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: -615.477422852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7371 -1.0258 0.0003 12.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2881 -38.4176 -37.6282 -6.8042 -0.0005 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -615.477422852 Eh
Zero-point correction 0.080011 Eh
Thermal correction to Energy 0.086750 Eh
Thermal correction to Enthalpy 0.087694 Eh
Thermal correction to Gibbs Free Energy 0.047532 Eh
Sum of electronic and zero-point Energies -615.397412 Eh
Sum of electronic and thermal Energies -615.390673 Eh
Sum of electronic and thermal Enthalpies -615.389729 Eh
Sum of electronic and thermal Free Energies -615.429891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7371 -1.0258 0.0003 12.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2881 -38.4176 -37.6281 -6.8042 -0.0005 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License