GENERAL INFO

Title: 000182625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 10 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: -1328.48505291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2248 3.6101 0.2584 4.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5863 -79.0493 -81.5164 -3.1277 8.7830 -0.8176

JOB |

Energies

Energy Value Units
SCF Done: -1328.48501663 Eh
Zero-point correction 0.149453 Eh
Thermal correction to Energy 0.165697 Eh
Thermal correction to Enthalpy 0.166641 Eh
Thermal correction to Gibbs Free Energy 0.106187 Eh
Sum of electronic and zero-point Energies -1328.335563 Eh
Sum of electronic and thermal Energies -1328.319320 Eh
Sum of electronic and thermal Enthalpies -1328.318376 Eh
Sum of electronic and thermal Free Energies -1328.378829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4417 -3.4140 0.6532 4.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9638 -80.6377 -81.0182 -0.3852 -8.9939 -2.3375

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