GENERAL INFO

Title: /Water/adducts_water/add_ch3cn ch3cn-nch33_6311+Gd-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32465
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: 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: -307.331640764 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8568 -0.5413 -2.7963 4.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1982 -44.4496 -51.4555 4.2624 10.7342 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -307.331640764 Eh
Zero-point correction 0.166806 Eh
Thermal correction to Energy 0.177803 Eh
Thermal correction to Enthalpy 0.178747 Eh
Thermal correction to Gibbs Free Energy 0.126749 Eh
Sum of electronic and zero-point Energies -307.164835 Eh
Sum of electronic and thermal Energies -307.153838 Eh
Sum of electronic and thermal Enthalpies -307.152893 Eh
Sum of electronic and thermal Free Energies -307.204892 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8568 -0.5413 -2.7963 4.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1982 -44.4496 -51.4555 4.2624 10.7342 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License