GENERAL INFO

Title: /vacuum/complexes fenilrhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 15 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: -723.840309093 Eh
Zero-point correction 0.219194 Eh
Thermal correction to Energy 0.237025 Eh
Thermal correction to Enthalpy 0.237969 Eh
Thermal correction to Gibbs Free Energy 0.175456 Eh
Sum of electronic and zero-point Energies -723.621115 Eh
Sum of electronic and thermal Energies -723.603284 Eh
Sum of electronic and thermal Enthalpies -723.602340 Eh
Sum of electronic and thermal Free Energies -723.664853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4267 0.0071 0.0040 5.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.6696 -48.8413 -56.4803 -0.0053 -0.0050 0.3716

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