GENERAL INFO

Title: 000006315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 O 6 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -908.658659148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1023 -2.3724 2.1126 8.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6871 -68.8902 -78.5383 3.6642 5.3623 -1.4326

JOB |

Energies

Energy Value Units
SCF Done: -908.658670321 Eh
Zero-point correction 0.078680 Eh
Thermal correction to Energy 0.090124 Eh
Thermal correction to Enthalpy 0.091068 Eh
Thermal correction to Gibbs Free Energy 0.039740 Eh
Sum of electronic and zero-point Energies -908.579990 Eh
Sum of electronic and thermal Energies -908.568546 Eh
Sum of electronic and thermal Enthalpies -908.567602 Eh
Sum of electronic and thermal Free Energies -908.618930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6828 -2.1411 -1.2790 7.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0060 -70.0991 -76.8350 -5.5104 1.3612 2.8730

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