GENERAL INFO

Title: /vacuum/complexes cchrhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 11 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: -568.896718258 Eh
Zero-point correction 0.147795 Eh
Thermal correction to Energy 0.162887 Eh
Thermal correction to Enthalpy 0.163831 Eh
Thermal correction to Gibbs Free Energy 0.107760 Eh
Sum of electronic and zero-point Energies -568.748923 Eh
Sum of electronic and thermal Energies -568.733831 Eh
Sum of electronic and thermal Enthalpies -568.732887 Eh
Sum of electronic and thermal Free Energies -568.788958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1516 0.0062 -0.0049 2.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5543 -30.3416 -30.1829 0.0054 -0.0013 -0.8578

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