GENERAL INFO

Title: 000070598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -761.230286794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2232 0.2468 -4.1356 4.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5498 -65.2269 -49.9844 -0.1578 0.7486 -0.6079

JOB |

Energies

Energy Value Units
SCF Done: -761.230266513 Eh
Zero-point correction 0.128748 Eh
Thermal correction to Energy 0.139294 Eh
Thermal correction to Enthalpy 0.140238 Eh
Thermal correction to Gibbs Free Energy 0.091874 Eh
Sum of electronic and zero-point Energies -761.101518 Eh
Sum of electronic and thermal Energies -761.090973 Eh
Sum of electronic and thermal Enthalpies -761.090029 Eh
Sum of electronic and thermal Free Energies -761.138393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0935 -0.0555 -4.1474 4.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5737 -65.2677 -50.8696 0.1510 -0.0571 0.0819

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