GENERAL INFO

Title: 000279223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9O2P
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: -687.085192268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8876 -2.6420 -1.9565 3.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5292 -52.2178 -54.9244 1.1163 11.6014 -1.4654

JOB |

Energies

Energy Value Units
SCF Done: -687.085216565 Eh
Zero-point correction 0.132431 Eh
Thermal correction to Energy 0.141645 Eh
Thermal correction to Enthalpy 0.142589 Eh
Thermal correction to Gibbs Free Energy 0.097844 Eh
Sum of electronic and zero-point Energies -686.952786 Eh
Sum of electronic and thermal Energies -686.943572 Eh
Sum of electronic and thermal Enthalpies -686.942628 Eh
Sum of electronic and thermal Free Energies -686.987373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1160 1.8700 2.6179 3.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5953 -51.6124 -54.3654 3.3532 -9.1687 -0.5382

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