GENERAL INFO

Title: /vacuum/complexes pme3yh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 19 O 5 P 1 Y 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: -880.788540722 Eh
Zero-point correction 0.238847 Eh
Thermal correction to Energy 0.261624 Eh
Thermal correction to Enthalpy 0.262568 Eh
Thermal correction to Gibbs Free Energy 0.186269 Eh
Sum of electronic and zero-point Energies -880.549694 Eh
Sum of electronic and thermal Energies -880.526917 Eh
Sum of electronic and thermal Enthalpies -880.525973 Eh
Sum of electronic and thermal Free Energies -880.602272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1733 -0.1399 0.0012 8.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.4456 -28.9884 -32.1607 1.0348 -0.0900 -0.1877

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