GENERAL INFO

Title: 000191445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 O 9 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: -1214.31448677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7514 -1.9033 2.3817 3.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9841 -97.1241 -98.3319 14.1350 13.5437 1.3995

JOB |

Energies

Energy Value Units
SCF Done: -1214.31442393 Eh
Zero-point correction 0.182629 Eh
Thermal correction to Energy 0.200481 Eh
Thermal correction to Enthalpy 0.201425 Eh
Thermal correction to Gibbs Free Energy 0.134585 Eh
Sum of electronic and zero-point Energies -1214.131795 Eh
Sum of electronic and thermal Energies -1214.113943 Eh
Sum of electronic and thermal Enthalpies -1214.112999 Eh
Sum of electronic and thermal Free Energies -1214.179839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7889 -2.3584 -1.9170 3.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7492 -98.2261 -99.1621 -11.7872 14.8439 -0.7960

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