GENERAL INFO

Title: 000271722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171806
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: -838.565989014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4188 4.3620 -2.6368 5.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2213 -70.1103 -72.1021 -4.8899 1.9328 1.9896

JOB |

Energies

Energy Value Units
SCF Done: -838.565963884 Eh
Zero-point correction 0.164399 Eh
Thermal correction to Energy 0.176362 Eh
Thermal correction to Enthalpy 0.177306 Eh
Thermal correction to Gibbs Free Energy 0.125605 Eh
Sum of electronic and zero-point Energies -838.401565 Eh
Sum of electronic and thermal Energies -838.389602 Eh
Sum of electronic and thermal Enthalpies -838.388658 Eh
Sum of electronic and thermal Free Energies -838.440359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2409 -5.1320 0.6880 5.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5363 -72.3794 -70.2178 4.3579 0.3921 1.5559

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