GENERAL INFO

Title: /Water/adducts_water/add_ch3nch33 ch3nch33-nhcho_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32540
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H14N2O
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: -383.792727165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.8538 -7.1540 -8.2308 25.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3668 -54.7380 -65.7385 -9.2329 -17.6016 -4.7272

JOB |

Energies

Energy Value Units
SCF Done: -383.792727165 Eh
Zero-point correction 0.198624 Eh
Thermal correction to Energy 0.209980 Eh
Thermal correction to Enthalpy 0.210924 Eh
Thermal correction to Gibbs Free Energy 0.159915 Eh
Sum of electronic and zero-point Energies -383.594103 Eh
Sum of electronic and thermal Energies -383.582747 Eh
Sum of electronic and thermal Enthalpies -383.581803 Eh
Sum of electronic and thermal Free Energies -383.632812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.8538 -7.1540 -8.2308 25.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3668 -54.7380 -65.7385 -9.2329 -17.6016 -4.7272

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