GENERAL INFO

Title: nacn_13an
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92941
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C14N14Na13
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 (using non-symmetric T matrix)
Atomic radii UFF
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -3411.06582493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2542 -0.4139 0.5832 0.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.4661 -314.7444 -312.6683 -0.9092 -4.6226 -0.5395

JOB |

Energies

Energy Value Units
SCF Done: -3411.06582493 Eh
Zero-point correction 0.101120 Eh
Thermal correction to Energy 0.173386 Eh
Thermal correction to Enthalpy 0.174330 Eh
Thermal correction to Gibbs Free Energy -0.018381 Eh
Sum of electronic and zero-point Energies -3410.964705 Eh
Sum of electronic and thermal Energies -3410.892439 Eh
Sum of electronic and thermal Enthalpies -3410.891495 Eh
Sum of electronic and thermal Free Energies -3411.084206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2542 -0.4139 0.5832 0.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.4661 -314.7444 -312.6683 -0.9091 -4.6226 -0.5395

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