GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-f_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33059
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8FO
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: -294.424965186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.7382 -0.1664 -0.0009 18.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4216 -35.9523 -34.1979 -9.1768 0.0045 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -294.424965186 Eh
Zero-point correction 0.108512 Eh
Thermal correction to Energy 0.116428 Eh
Thermal correction to Enthalpy 0.117372 Eh
Thermal correction to Gibbs Free Energy 0.074581 Eh
Sum of electronic and zero-point Energies -294.316453 Eh
Sum of electronic and thermal Energies -294.308537 Eh
Sum of electronic and thermal Enthalpies -294.307593 Eh
Sum of electronic and thermal Free Energies -294.350385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.7382 -0.1664 -0.0009 18.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4216 -35.9523 -34.1979 -9.1768 0.0045 0.0005

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