GENERAL INFO

Title: /vacuum/complexes xerhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 O 5 Rh 1 Xe 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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -507.096387772 Eh
Zero-point correction 0.128333 Eh
Thermal correction to Energy 0.142475 Eh
Thermal correction to Enthalpy 0.143420 Eh
Thermal correction to Gibbs Free Energy 0.088143 Eh
Sum of electronic and zero-point Energies -506.968055 Eh
Sum of electronic and thermal Energies -506.953912 Eh
Sum of electronic and thermal Enthalpies -506.952968 Eh
Sum of electronic and thermal Free Energies -507.008245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5654 0.6021 0.4486 9.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.6816 -27.6342 -24.1712 -1.2172 -1.1240 2.3844

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