GENERAL INFO

Title: /vacuum/complexes h2rhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 12 O 5 Rh 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: -492.703588141 Eh
Zero-point correction 0.144126 Eh
Thermal correction to Energy 0.156780 Eh
Thermal correction to Enthalpy 0.157725 Eh
Thermal correction to Gibbs Free Energy 0.108159 Eh
Sum of electronic and zero-point Energies -492.559462 Eh
Sum of electronic and thermal Energies -492.546808 Eh
Sum of electronic and thermal Enthalpies -492.545864 Eh
Sum of electronic and thermal Free Energies -492.595429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5540 0.4359 -0.7295 1.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.4602 -5.1032 -19.5710 -1.9918 -0.9537 1.3116

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