GENERAL INFO

Title: 000117947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 O 7 P 2
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: -1367.73377232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1954 0.8177 -3.5530 4.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7726 -102.6268 -97.6511 -14.4219 10.3478 10.3991

JOB |

Energies

Energy Value Units
SCF Done: -1367.73377221 Eh
Zero-point correction 0.179041 Eh
Thermal correction to Energy 0.196643 Eh
Thermal correction to Enthalpy 0.197587 Eh
Thermal correction to Gibbs Free Energy 0.131279 Eh
Sum of electronic and zero-point Energies -1367.554731 Eh
Sum of electronic and thermal Energies -1367.537130 Eh
Sum of electronic and thermal Enthalpies -1367.536185 Eh
Sum of electronic and thermal Free Energies -1367.602493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5904 3.2424 0.3137 4.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4619 -91.7522 -99.7437 -10.2102 -12.8564 -8.8688

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