GENERAL INFO

Title: /vacuum/complexes ohk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 O 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: -104.160301889 Eh
Zero-point correction 0.011307 Eh
Thermal correction to Energy 0.014676 Eh
Thermal correction to Enthalpy 0.015620 Eh
Thermal correction to Gibbs Free Energy -0.011244 Eh
Sum of electronic and zero-point Energies -104.148995 Eh
Sum of electronic and thermal Energies -104.145626 Eh
Sum of electronic and thermal Enthalpies -104.144682 Eh
Sum of electronic and thermal Free Energies -104.171545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -8.6898 8.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6314 -18.6314 -17.7659 0.0000 0.0000 0.0000

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