GENERAL INFO

Title: 000075573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 O 4 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -839.781235847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5797 -0.2149 -2.2097 2.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2866 -63.5976 -73.6676 1.2816 11.6883 -1.2604

JOB |

Energies

Energy Value Units
SCF Done: -839.781233326 Eh
Zero-point correction 0.183191 Eh
Thermal correction to Energy 0.196574 Eh
Thermal correction to Enthalpy 0.197519 Eh
Thermal correction to Gibbs Free Energy 0.142331 Eh
Sum of electronic and zero-point Energies -839.598042 Eh
Sum of electronic and thermal Energies -839.584659 Eh
Sum of electronic and thermal Enthalpies -839.583715 Eh
Sum of electronic and thermal Free Energies -839.638902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5450 0.1056 -2.2421 2.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1765 -63.4947 -74.5650 0.7023 -11.2213 0.7441

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