GENERAL INFO

Title: 000271733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11O3P
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: -763.451012557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4279 0.8204 0.0499 0.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1229 -63.2529 -65.4845 1.6898 3.0362 -2.8173

JOB |

Energies

Energy Value Units
SCF Done: -763.450998109 Eh
Zero-point correction 0.159102 Eh
Thermal correction to Energy 0.170380 Eh
Thermal correction to Enthalpy 0.171324 Eh
Thermal correction to Gibbs Free Energy 0.121857 Eh
Sum of electronic and zero-point Energies -763.291896 Eh
Sum of electronic and thermal Energies -763.280618 Eh
Sum of electronic and thermal Enthalpies -763.279674 Eh
Sum of electronic and thermal Free Energies -763.329141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2309 0.8505 0.2869 0.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2608 -61.5723 -67.0311 -2.3991 2.0936 -2.3835

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