GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-oh_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33055
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9O2
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: -270.336963215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4762 -0.8147 -0.0004 17.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7104 -38.5693 -37.2540 -5.6565 -0.0041 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -270.336963215 Eh
Zero-point correction 0.117474 Eh
Thermal correction to Energy 0.126769 Eh
Thermal correction to Enthalpy 0.127713 Eh
Thermal correction to Gibbs Free Energy 0.082504 Eh
Sum of electronic and zero-point Energies -270.219489 Eh
Sum of electronic and thermal Energies -270.210194 Eh
Sum of electronic and thermal Enthalpies -270.209250 Eh
Sum of electronic and thermal Free Energies -270.254459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4762 -0.8147 -0.0004 17.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7104 -38.5693 -37.2540 -5.6565 -0.0041 -0.0011

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