GENERAL INFO

Title: 000192754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 10 O 9 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: -1478.78068533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1908 2.3370 2.8769 4.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1278 -100.4148 -90.3002 6.3726 4.0696 -8.7936

JOB |

Energies

Energy Value Units
SCF Done: -1478.78063011 Eh
Zero-point correction 0.159122 Eh
Thermal correction to Energy 0.176320 Eh
Thermal correction to Enthalpy 0.177265 Eh
Thermal correction to Gibbs Free Energy 0.114292 Eh
Sum of electronic and zero-point Energies -1478.621508 Eh
Sum of electronic and thermal Energies -1478.604310 Eh
Sum of electronic and thermal Enthalpies -1478.603366 Eh
Sum of electronic and thermal Free Energies -1478.666338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3321 0.3033 3.6056 4.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5721 -86.3679 -105.4848 4.3197 -7.0294 6.5627

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