GENERAL INFO

Title: 000152208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 O 8 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: -1139.17044762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1142 -0.7396 3.4727 3.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8494 -83.8543 -93.4497 13.2756 6.4362 1.9569

JOB |

Energies

Energy Value Units
SCF Done: -1139.17045274 Eh
Zero-point correction 0.177784 Eh
Thermal correction to Energy 0.194549 Eh
Thermal correction to Enthalpy 0.195493 Eh
Thermal correction to Gibbs Free Energy 0.131036 Eh
Sum of electronic and zero-point Energies -1138.992669 Eh
Sum of electronic and thermal Energies -1138.975904 Eh
Sum of electronic and thermal Enthalpies -1138.974960 Eh
Sum of electronic and thermal Free Energies -1139.039417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0902 1.5144 3.2121 3.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7784 -85.8443 -91.2295 12.3457 -8.0727 -3.8282

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