GENERAL INFO

Title: /vacuum/complexes cnk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 N 1 K 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -121.182425990 Eh
Zero-point correction 0.005830 Eh
Thermal correction to Energy 0.009861 Eh
Thermal correction to Enthalpy 0.010806 Eh
Thermal correction to Gibbs Free Energy -0.017899 Eh
Sum of electronic and zero-point Energies -121.176596 Eh
Sum of electronic and thermal Energies -121.172565 Eh
Sum of electronic and thermal Enthalpies -121.171620 Eh
Sum of electronic and thermal Free Energies -121.200325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1512 -13.2991 0.0000 13.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0720 -30.9450 -23.0650 -0.1857 0.0000 0.0000

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