GENERAL INFO

Title: 000000113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -1098.70720430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1847 0.6371 -2.5561 2.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2065 -79.8709 -91.8074 7.1952 5.8522 -3.5648

JOB |

Energies

Energy Value Units
SCF Done: -1098.70719547 Eh
Zero-point correction 0.126448 Eh
Thermal correction to Energy 0.141800 Eh
Thermal correction to Enthalpy 0.142744 Eh
Thermal correction to Gibbs Free Energy 0.081436 Eh
Sum of electronic and zero-point Energies -1098.580748 Eh
Sum of electronic and thermal Energies -1098.565395 Eh
Sum of electronic and thermal Enthalpies -1098.564451 Eh
Sum of electronic and thermal Free Energies -1098.625760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3474 -0.2254 -2.6080 2.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6381 -79.5508 -91.0079 9.0497 -3.1572 4.9327

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