GENERAL INFO

Title: 000003421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 O 4 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -758.770602493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1731 -0.3358 0.4802 11.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4281 -79.2319 -71.5383 -4.4046 0.3207 -1.0123

JOB |

Energies

Energy Value Units
SCF Done: -758.770608564 Eh
Zero-point correction 0.081140 Eh
Thermal correction to Energy 0.090225 Eh
Thermal correction to Enthalpy 0.091170 Eh
Thermal correction to Gibbs Free Energy 0.046771 Eh
Sum of electronic and zero-point Energies -758.689468 Eh
Sum of electronic and thermal Energies -758.680383 Eh
Sum of electronic and thermal Enthalpies -758.679439 Eh
Sum of electronic and thermal Free Energies -758.723838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9463 0.9618 -0.8932 10.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9771 -79.0734 -71.5947 3.4276 -1.1620 0.8117

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