GENERAL INFO

Title: 000079097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 O 3 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: -724.192237424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2861 -1.0762 0.5885 1.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5188 -58.9643 -55.8850 -0.9433 5.3046 -3.3824

JOB |

Energies

Energy Value Units
SCF Done: -724.192209091 Eh
Zero-point correction 0.132327 Eh
Thermal correction to Energy 0.141972 Eh
Thermal correction to Enthalpy 0.142916 Eh
Thermal correction to Gibbs Free Energy 0.095786 Eh
Sum of electronic and zero-point Energies -724.059882 Eh
Sum of electronic and thermal Energies -724.050237 Eh
Sum of electronic and thermal Enthalpies -724.049293 Eh
Sum of electronic and thermal Free Energies -724.096423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2870 -0.5818 1.0794 1.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9193 -61.0466 -53.3021 2.8056 5.0980 0.4006

Report data Creative Commons License
This HTML file Creative Commons License