GENERAL INFO

Title: /DCM/EG_LG_DCM cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32812
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CN
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -92.9836995357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6103 -5.9889 0.0000 6.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.5875 -22.0718 -14.6045 0.7609 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -92.9836995357 Eh
Zero-point correction 0.004892 Eh
Thermal correction to Energy 0.007252 Eh
Thermal correction to Enthalpy 0.008197 Eh
Thermal correction to Gibbs Free Energy -0.014141 Eh
Sum of electronic and zero-point Energies -92.978808 Eh
Sum of electronic and thermal Energies -92.976447 Eh
Sum of electronic and thermal Enthalpies -92.975503 Eh
Sum of electronic and thermal Free Energies -92.997841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6103 -5.9889 0.0000 6.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.5875 -22.0718 -14.6045 0.7609 0.0000 0.0000

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