GENERAL INFO

Title: kcn_an_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92968
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C2N2K
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 C60
Eps= 4.080000
Eps(inf)= 3.830000

JOB |

Energies

Energy Value Units
SCF Done: -785.743575984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0002 -0.0488 0.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8666 -36.8666 -140.8399 0.0000 0.0027 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -785.743575984 Eh
Zero-point correction 0.011821 Eh
Thermal correction to Energy 0.019650 Eh
Thermal correction to Enthalpy 0.020594 Eh
Thermal correction to Gibbs Free Energy -0.013973 Eh
Sum of electronic and zero-point Energies -785.731754 Eh
Sum of electronic and thermal Energies -785.723926 Eh
Sum of electronic and thermal Enthalpies -785.722981 Eh
Sum of electronic and thermal Free Energies -785.757549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0002 -0.0488 0.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8666 -36.8666 -140.8399 0.0000 0.0027 0.0001

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