GENERAL INFO

Title: 000000696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -1099.92768464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1246 -3.3016 -2.7383 6.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8301 -82.5157 -87.5740 -10.8006 3.7351 6.1087

JOB |

Energies

Energy Value Units
SCF Done: -1099.92767885 Eh
Zero-point correction 0.150340 Eh
Thermal correction to Energy 0.165505 Eh
Thermal correction to Enthalpy 0.166449 Eh
Thermal correction to Gibbs Free Energy 0.107698 Eh
Sum of electronic and zero-point Energies -1099.777339 Eh
Sum of electronic and thermal Energies -1099.762174 Eh
Sum of electronic and thermal Enthalpies -1099.761230 Eh
Sum of electronic and thermal Free Energies -1099.819980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0195 4.3262 0.8607 6.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4371 -78.2277 -91.5339 5.7441 -8.7627 1.8853

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