GENERAL INFO

Title: /Water/adducts_water/add_ch3cn ch3cn-nch33_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32455
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H12N2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

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: -307.140907243 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5929 -7.8265 -4.4372 17.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9423 -24.1164 -39.8838 -12.9853 4.4145 3.9943

JOB |

Energies

Energy Value Units
SCF Done: -307.140907243 Eh
Zero-point correction 0.165959 Eh
Thermal correction to Energy 0.177503 Eh
Thermal correction to Enthalpy 0.178447 Eh
Thermal correction to Gibbs Free Energy 0.125777 Eh
Sum of electronic and zero-point Energies -306.974949 Eh
Sum of electronic and thermal Energies -306.963404 Eh
Sum of electronic and thermal Enthalpies -306.962460 Eh
Sum of electronic and thermal Free Energies -307.015130 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5929 -7.8265 -4.4372 17.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9423 -24.1164 -39.8838 -12.9853 4.4145 3.9943

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