GENERAL INFO

Title: 000000669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 O 6 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: -949.630127168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7642 -1.4104 -4.7330 6.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3362 -73.3353 -76.4393 2.2460 -0.8270 5.6419

JOB |

Energies

Energy Value Units
SCF Done: -949.630173540 Eh
Zero-point correction 0.141868 Eh
Thermal correction to Energy 0.154714 Eh
Thermal correction to Enthalpy 0.155658 Eh
Thermal correction to Gibbs Free Energy 0.102236 Eh
Sum of electronic and zero-point Energies -949.488306 Eh
Sum of electronic and thermal Energies -949.475460 Eh
Sum of electronic and thermal Enthalpies -949.474516 Eh
Sum of electronic and thermal Free Energies -949.527938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5630 -2.3770 -4.5404 6.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8306 -71.9974 -79.0585 1.5467 -2.3884 4.3235

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