GENERAL INFO

Title: /vacuum/complexes ch3-rhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 13 O 5 Rh 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -532.073763185 Eh
Zero-point correction 0.165099 Eh
Thermal correction to Energy 0.180134 Eh
Thermal correction to Enthalpy 0.181078 Eh
Thermal correction to Gibbs Free Energy 0.125568 Eh
Sum of electronic and zero-point Energies -531.908664 Eh
Sum of electronic and thermal Energies -531.893629 Eh
Sum of electronic and thermal Enthalpies -531.892685 Eh
Sum of electronic and thermal Free Energies -531.948195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3916 -0.5665 -0.3559 0.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8734 -26.5428 -23.9981 -2.2230 -3.6878 -0.5960

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