GENERAL INFO

Title: /vacuum/complexes pme3rhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 19 O 5 P 1 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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -952.828573254 Eh
Zero-point correction 0.241719 Eh
Thermal correction to Energy 0.262677 Eh
Thermal correction to Enthalpy 0.263621 Eh
Thermal correction to Gibbs Free Energy 0.194989 Eh
Sum of electronic and zero-point Energies -952.586854 Eh
Sum of electronic and thermal Energies -952.565896 Eh
Sum of electronic and thermal Enthalpies -952.564952 Eh
Sum of electronic and thermal Free Energies -952.633585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5835 0.3991 1.1288 3.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.5369 -34.2179 -36.1708 -0.3500 -0.6493 -1.3381

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