GENERAL INFO

Title: 000264997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19O5P
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: -1108.77417969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2021 -3.1407 4.6441 5.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2770 -102.6892 -111.9866 0.8686 3.7577 6.1650

JOB |

Energies

Energy Value Units
SCF Done: -1108.77418710 Eh
Zero-point correction 0.282489 Eh
Thermal correction to Energy 0.303387 Eh
Thermal correction to Enthalpy 0.304331 Eh
Thermal correction to Gibbs Free Energy 0.229128 Eh
Sum of electronic and zero-point Energies -1108.491698 Eh
Sum of electronic and thermal Energies -1108.470800 Eh
Sum of electronic and thermal Enthalpies -1108.469856 Eh
Sum of electronic and thermal Free Energies -1108.545059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3969 2.8363 -4.8239 5.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2818 -101.7929 -114.2706 -0.6687 -3.9306 5.7208

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