GENERAL INFO

Title: /Water/adducts_water/add_ch3nhcho ch3nhcho-nch33_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32532
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: -383.814078781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9884 -3.8545 -3.6351 6.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9155 -48.5439 -63.5934 10.4469 4.7885 -8.4814

JOB |

Energies

Energy Value Units
SCF Done: -383.814078781 Eh
Zero-point correction 0.196008 Eh
Thermal correction to Energy 0.208306 Eh
Thermal correction to Enthalpy 0.209250 Eh
Thermal correction to Gibbs Free Energy 0.153080 Eh
Sum of electronic and zero-point Energies -383.618070 Eh
Sum of electronic and thermal Energies -383.605773 Eh
Sum of electronic and thermal Enthalpies -383.604829 Eh
Sum of electronic and thermal Free Energies -383.660998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9884 -3.8545 -3.6351 6.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9155 -48.5439 -63.5934 10.4469 4.7885 -8.4814

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