GENERAL INFO

Title: /Water/EG_LG_water cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32777
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CN
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: -92.9893073406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6041 -5.9889 -0.0000 6.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.5458 -22.0318 -14.5646 0.7532 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -92.9893073406 Eh
Zero-point correction 0.004761 Eh
Thermal correction to Energy 0.007122 Eh
Thermal correction to Enthalpy 0.008066 Eh
Thermal correction to Gibbs Free Energy -0.014276 Eh
Sum of electronic and zero-point Energies -92.984546 Eh
Sum of electronic and thermal Energies -92.982185 Eh
Sum of electronic and thermal Enthalpies -92.981241 Eh
Sum of electronic and thermal Free Energies -93.003583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6041 -5.9889 0.0000 6.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.5458 -22.0318 -14.5646 0.7532 -0.0000 0.0000

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