GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och3 ch3och3-och2ch3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32913
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H11O2
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: -309.647370485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6010 0.6675 0.5692 7.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7581 -47.2777 -44.8059 -9.1738 3.0337 -0.2735

JOB |

Energies

Energy Value Units
SCF Done: -309.647370485 Eh
Zero-point correction 0.145611 Eh
Thermal correction to Energy 0.155745 Eh
Thermal correction to Enthalpy 0.156689 Eh
Thermal correction to Gibbs Free Energy 0.107235 Eh
Sum of electronic and zero-point Energies -309.501760 Eh
Sum of electronic and thermal Energies -309.491626 Eh
Sum of electronic and thermal Enthalpies -309.490682 Eh
Sum of electronic and thermal Free Energies -309.540136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6010 0.6675 0.5692 7.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7581 -47.2777 -44.8059 -9.1738 3.0337 -0.2735

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