GENERAL INFO

Title: /Water/adducts_water/add_ch3nh2 ch3nh2-nhcho_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32559
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: -265.367572366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1329 -2.6380 -7.9673 13.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7453 -35.6877 -60.3950 -8.5705 -35.4333 -5.4956

JOB |

Energies

Energy Value Units
SCF Done: -265.367572366 Eh
Zero-point correction 0.097441 Eh
Thermal correction to Energy 0.106209 Eh
Thermal correction to Enthalpy 0.107153 Eh
Thermal correction to Gibbs Free Energy 0.059227 Eh
Sum of electronic and zero-point Energies -265.270132 Eh
Sum of electronic and thermal Energies -265.261364 Eh
Sum of electronic and thermal Enthalpies -265.260420 Eh
Sum of electronic and thermal Free Energies -265.308345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1329 -2.6380 -7.9673 13.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7453 -35.6877 -60.3950 -8.5705 -35.4333 -5.4956

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