GENERAL INFO

Title: nacn_9
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92935
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9N9Na9
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 (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: -2297.11968575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2410 -8.5889 0.0197 8.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4310 -166.7759 -160.5727 0.2174 10.5485 -3.0900

JOB |

Energies

Energy Value Units
SCF Done: -2297.11968575 Eh
Zero-point correction 0.065224 Eh
Thermal correction to Energy 0.112367 Eh
Thermal correction to Enthalpy 0.113311 Eh
Thermal correction to Gibbs Free Energy -0.021221 Eh
Sum of electronic and zero-point Energies -2297.054461 Eh
Sum of electronic and thermal Energies -2297.007319 Eh
Sum of electronic and thermal Enthalpies -2297.006375 Eh
Sum of electronic and thermal Free Energies -2297.140907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2410 -8.5890 0.0197 8.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4309 -166.7759 -160.5728 0.2174 10.5485 -3.0900

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