GENERAL INFO

Title: 000077982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53453
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: -1139.13991084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5483 -0.6909 -1.6332 3.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6398 -87.9137 -95.6176 1.3409 13.9831 -1.0466

JOB |

Energies

Energy Value Units
SCF Done: -1139.13990731 Eh
Zero-point correction 0.177448 Eh
Thermal correction to Energy 0.194378 Eh
Thermal correction to Enthalpy 0.195322 Eh
Thermal correction to Gibbs Free Energy 0.131241 Eh
Sum of electronic and zero-point Energies -1138.962460 Eh
Sum of electronic and thermal Energies -1138.945530 Eh
Sum of electronic and thermal Enthalpies -1138.944586 Eh
Sum of electronic and thermal Free Energies -1139.008666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5705 0.8428 -1.5238 3.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5526 -87.7289 -96.2557 1.9267 -13.3816 0.9094

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