GENERAL INFO

Title: /Water/adducts_water/add_ch3cn ch3cn-cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32461
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H3F3N
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: -470.635566742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3686 -0.0024 -0.1506 2.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9118 -44.5938 -44.5847 0.0826 0.4389 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -470.635566742 Eh
Zero-point correction 0.054364 Eh
Thermal correction to Energy 0.064071 Eh
Thermal correction to Enthalpy 0.065015 Eh
Thermal correction to Gibbs Free Energy 0.012923 Eh
Sum of electronic and zero-point Energies -470.581203 Eh
Sum of electronic and thermal Energies -470.571496 Eh
Sum of electronic and thermal Enthalpies -470.570552 Eh
Sum of electronic and thermal Free Energies -470.622644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3686 -0.0024 -0.1506 2.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9118 -44.5938 -44.5847 0.0826 0.4389 -0.0060

Report data Creative Commons License
This HTML file Creative Commons License