GENERAL INFO

Title: nacn_an
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92934
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C2N2Na
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: -348.173144169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0004 0.0002 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0990 -30.6216 -30.6213 0.1489 -0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.173144169 Eh
Zero-point correction 0.012573 Eh
Thermal correction to Energy 0.019883 Eh
Thermal correction to Enthalpy 0.020828 Eh
Thermal correction to Gibbs Free Energy -0.012603 Eh
Sum of electronic and zero-point Energies -348.160572 Eh
Sum of electronic and thermal Energies -348.153261 Eh
Sum of electronic and thermal Enthalpies -348.152317 Eh
Sum of electronic and thermal Free Energies -348.185747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0004 0.0002 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0990 -30.6216 -30.6213 0.1489 -0.0006 0.0000

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