GENERAL INFO

Title: 000238891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11O4P
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: -838.525775384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2138 3.4079 2.6867 4.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0914 -68.0401 -73.3327 3.3648 -4.9618 2.9629

JOB |

Energies

Energy Value Units
SCF Done: -838.525749124 Eh
Zero-point correction 0.160275 Eh
Thermal correction to Energy 0.174195 Eh
Thermal correction to Enthalpy 0.175139 Eh
Thermal correction to Gibbs Free Energy 0.118802 Eh
Sum of electronic and zero-point Energies -838.365474 Eh
Sum of electronic and thermal Energies -838.351554 Eh
Sum of electronic and thermal Enthalpies -838.350610 Eh
Sum of electronic and thermal Free Energies -838.406947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 3.6170 -2.4073 4.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2470 -67.9511 -73.4171 -3.2865 -5.2413 -2.5510

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