GENERAL INFO

Title: 000010541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7537
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: -761.249181657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3033 -0.2809 3.8606 3.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0090 -48.8442 -64.0525 -0.0273 0.3829 -0.9364

JOB |

Energies

Energy Value Units
SCF Done: -761.249223455 Eh
Zero-point correction 0.127958 Eh
Thermal correction to Energy 0.139787 Eh
Thermal correction to Enthalpy 0.140731 Eh
Thermal correction to Gibbs Free Energy 0.089309 Eh
Sum of electronic and zero-point Energies -761.121265 Eh
Sum of electronic and thermal Energies -761.109437 Eh
Sum of electronic and thermal Enthalpies -761.108493 Eh
Sum of electronic and thermal Free Energies -761.159915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0230 0.3085 -3.8704 3.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0975 -48.7704 -64.0495 -0.3795 0.3763 -0.9937

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