GENERAL INFO

Title: /Water/adducts_water/add_ch3nhcho ch3nhcho-nh2_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32530
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7N2O
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: -265.326367446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6983 16.5645 -6.2670 23.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2162 -92.5688 -53.3007 -51.1132 0.3156 -3.8549

JOB |

Energies

Energy Value Units
SCF Done: -265.326367446 Eh
Zero-point correction 0.094072 Eh
Thermal correction to Energy 0.102892 Eh
Thermal correction to Enthalpy 0.103836 Eh
Thermal correction to Gibbs Free Energy 0.058449 Eh
Sum of electronic and zero-point Energies -265.232296 Eh
Sum of electronic and thermal Energies -265.223476 Eh
Sum of electronic and thermal Enthalpies -265.222532 Eh
Sum of electronic and thermal Free Energies -265.267918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6983 16.5645 -6.2670 23.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2162 -92.5688 -53.3007 -51.1132 0.3156 -3.8549

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