GENERAL INFO

Title: /Water/adducts_water/add_ch3och3 ch3och3-och3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32645
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -270.348988384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7369 1.6924 -1.6732 10.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1445 -37.3554 -37.1495 -6.6027 -3.8023 -0.1405

JOB |

Energies

Energy Value Units
SCF Done: -270.348988384 Eh
Zero-point correction 0.118561 Eh
Thermal correction to Energy 0.127788 Eh
Thermal correction to Enthalpy 0.128732 Eh
Thermal correction to Gibbs Free Energy 0.081476 Eh
Sum of electronic and zero-point Energies -270.230428 Eh
Sum of electronic and thermal Energies -270.221200 Eh
Sum of electronic and thermal Enthalpies -270.220256 Eh
Sum of electronic and thermal Free Energies -270.267512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7369 1.6924 -1.6732 10.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1445 -37.3554 -37.1495 -6.6027 -3.8023 -0.1405

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