GENERAL INFO

Title: /vacuum/complexes cok
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 O 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: 1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -141.475466407 Eh
Zero-point correction 0.005625 Eh
Thermal correction to Energy 0.009899 Eh
Thermal correction to Enthalpy 0.010843 Eh
Thermal correction to Gibbs Free Energy -0.019173 Eh
Sum of electronic and zero-point Energies -141.469841 Eh
Sum of electronic and thermal Energies -141.465568 Eh
Sum of electronic and thermal Enthalpies -141.464624 Eh
Sum of electronic and thermal Free Energies -141.494640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0795 -7.6804 0.0000 7.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.4301 -2.5232 -18.4293 0.1179 0.0000 0.0000

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