GENERAL INFO

Title: /vacuum/complexes omek
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -143.464011196 Eh
Zero-point correction 0.038768 Eh
Thermal correction to Energy 0.043504 Eh
Thermal correction to Enthalpy 0.044448 Eh
Thermal correction to Gibbs Free Energy 0.011268 Eh
Sum of electronic and zero-point Energies -143.425243 Eh
Sum of electronic and thermal Energies -143.420507 Eh
Sum of electronic and thermal Enthalpies -143.419563 Eh
Sum of electronic and thermal Free Energies -143.452743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 -9.8868 0.0000 9.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1591 -18.0984 -25.1569 -0.0060 0.0000 0.0000

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