GENERAL INFO

Title: 000271734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171797
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: -838.575596567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6870 1.2934 2.2334 3.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3290 -70.9198 -72.5638 3.9279 6.4902 1.0050

JOB |

Energies

Energy Value Units
SCF Done: -838.575681809 Eh
Zero-point correction 0.163331 Eh
Thermal correction to Energy 0.175571 Eh
Thermal correction to Enthalpy 0.176515 Eh
Thermal correction to Gibbs Free Energy 0.124756 Eh
Sum of electronic and zero-point Energies -838.412351 Eh
Sum of electronic and thermal Energies -838.400111 Eh
Sum of electronic and thermal Enthalpies -838.399167 Eh
Sum of electronic and thermal Free Energies -838.450926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1869 2.9374 -0.6873 3.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6339 -71.6050 -73.2041 -3.6169 1.0981 2.1056

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