GENERAL INFO

Title: nch_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67031
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CHN
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: 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: -93.4553281611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0381 -0.0000 0.0000 4.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.7284 -11.9191 -11.9191 -0.0029 -3.2669 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -93.4553281611 Eh
Zero-point correction 0.016203 Eh
Thermal correction to Energy 0.018737 Eh
Thermal correction to Enthalpy 0.019681 Eh
Thermal correction to Gibbs Free Energy -0.003162 Eh
Sum of electronic and zero-point Energies -93.439125 Eh
Sum of electronic and thermal Energies -93.436591 Eh
Sum of electronic and thermal Enthalpies -93.435647 Eh
Sum of electronic and thermal Free Energies -93.458490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0381 -0.0000 0.0000 4.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.7284 -11.9191 -11.9191 -0.0029 -3.2669 -0.0000

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