GENERAL INFO

Title: /vacuum/complexes h2ok
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 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: 1 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -104.601591062 Eh
Zero-point correction 0.023300 Eh
Thermal correction to Energy 0.027330 Eh
Thermal correction to Enthalpy 0.028274 Eh
Thermal correction to Gibbs Free Energy -0.001014 Eh
Sum of electronic and zero-point Energies -104.578291 Eh
Sum of electronic and thermal Energies -104.574261 Eh
Sum of electronic and thermal Enthalpies -104.573317 Eh
Sum of electronic and thermal Free Energies -104.602605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.8737 1.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.0935 -12.3576 -0.2350 0.0000 0.0000 0.0000

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