GENERAL INFO

Title: 000218668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6O4P2
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: -1100.61313212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4325 0.0032 -0.0001 1.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0109 -65.1321 -65.1264 0.0007 -0.0014 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1100.61313405 Eh
Zero-point correction 0.098512 Eh
Thermal correction to Energy 0.107733 Eh
Thermal correction to Enthalpy 0.108677 Eh
Thermal correction to Gibbs Free Energy 0.064799 Eh
Sum of electronic and zero-point Energies -1100.514622 Eh
Sum of electronic and thermal Energies -1100.505401 Eh
Sum of electronic and thermal Enthalpies -1100.504457 Eh
Sum of electronic and thermal Free Energies -1100.548336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4324 -0.0001 -0.0035 1.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0484 -65.1258 -65.1322 0.0037 -0.0024 -0.0001

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