GENERAL INFO

Title: /Water/adducts_water/add_ch3oh ch3oh-nhcho_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32658
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6NO2
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: -285.239882535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6885 -4.6661 -8.8314 13.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9226 -33.9433 -59.4434 -1.0457 -31.5211 -5.2098

JOB |

Energies

Energy Value Units
SCF Done: -285.239882535 Eh
Zero-point correction 0.084508 Eh
Thermal correction to Energy 0.093040 Eh
Thermal correction to Enthalpy 0.093984 Eh
Thermal correction to Gibbs Free Energy 0.047876 Eh
Sum of electronic and zero-point Energies -285.155375 Eh
Sum of electronic and thermal Energies -285.146843 Eh
Sum of electronic and thermal Enthalpies -285.145899 Eh
Sum of electronic and thermal Free Energies -285.192007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6885 -4.6661 -8.8314 13.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9226 -33.9433 -59.4434 -1.0457 -31.5211 -5.2098

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