GENERAL INFO

Title: /Water/adducts_water/add_ch3oh ch3oh-nch33_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32665
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H13NO
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: 0 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: -290.295827514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9060 1.7248 -1.1053 3.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6872 -36.9837 -42.3137 -6.6105 4.2996 -0.7292

JOB |

Energies

Energy Value Units
SCF Done: -290.295827514 Eh
Zero-point correction 0.173094 Eh
Thermal correction to Energy 0.183583 Eh
Thermal correction to Enthalpy 0.184527 Eh
Thermal correction to Gibbs Free Energy 0.135544 Eh
Sum of electronic and zero-point Energies -290.122733 Eh
Sum of electronic and thermal Energies -290.112245 Eh
Sum of electronic and thermal Enthalpies -290.111301 Eh
Sum of electronic and thermal Free Energies -290.160283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9060 1.7248 -1.1053 3.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6872 -36.9837 -42.3137 -6.6105 4.2996 -0.7292

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