GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och3 ch3och3-f_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32927
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6FO
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: -255.093970584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0493 -0.3980 0.0002 15.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7912 -28.6257 -27.7160 -8.0826 -0.0004 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -255.093970584 Eh
Zero-point correction 0.080053 Eh
Thermal correction to Energy 0.086785 Eh
Thermal correction to Enthalpy 0.087729 Eh
Thermal correction to Gibbs Free Energy 0.048119 Eh
Sum of electronic and zero-point Energies -255.013917 Eh
Sum of electronic and thermal Energies -255.007186 Eh
Sum of electronic and thermal Enthalpies -255.006242 Eh
Sum of electronic and thermal Free Energies -255.045852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0493 -0.3980 0.0002 15.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7912 -28.6257 -27.7160 -8.0826 -0.0004 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License