GENERAL INFO

Title: /vacuum/complexes clk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 1 K 1
Calculation type: Single point TS
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -488.593780905 Eh
Zero-point correction 0.000545 Eh
Thermal correction to Energy 0.003407 Eh
Thermal correction to Enthalpy 0.004351 Eh
Thermal correction to Gibbs Free Energy -0.022981 Eh
Sum of electronic and zero-point Energies -488.593236 Eh
Sum of electronic and thermal Energies -488.590374 Eh
Sum of electronic and thermal Enthalpies -488.589429 Eh
Sum of electronic and thermal Free Energies -488.616762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 12.1327 12.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4230 -25.4230 -25.2429 0.0000 0.0000 0.0000

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