GENERAL INFO

Title: 000000635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 O 7 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: -1064.02048312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8991 -5.1483 1.6107 10.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0931 -80.7474 -91.6202 2.3286 12.1540 3.4592

JOB |

Energies

Energy Value Units
SCF Done: -1064.02045934 Eh
Zero-point correction 0.176560 Eh
Thermal correction to Energy 0.190680 Eh
Thermal correction to Enthalpy 0.191624 Eh
Thermal correction to Gibbs Free Energy 0.133317 Eh
Sum of electronic and zero-point Energies -1063.843899 Eh
Sum of electronic and thermal Energies -1063.829780 Eh
Sum of electronic and thermal Enthalpies -1063.828835 Eh
Sum of electronic and thermal Free Energies -1063.887143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0791 -5.0828 0.1519 10.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7333 -85.6974 -86.5681 3.5386 13.2254 -5.9584

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