GENERAL INFO

Title: 000168725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -645.663540036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6479 1.0822 1.0118 1.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9418 -50.5256 -41.9585 -1.1578 2.4827 -1.9647

JOB |

Energies

Energy Value Units
SCF Done: -645.663552775 Eh
Zero-point correction 0.072922 Eh
Thermal correction to Energy 0.080989 Eh
Thermal correction to Enthalpy 0.081933 Eh
Thermal correction to Gibbs Free Energy 0.040719 Eh
Sum of electronic and zero-point Energies -645.590631 Eh
Sum of electronic and thermal Energies -645.582564 Eh
Sum of electronic and thermal Enthalpies -645.581620 Eh
Sum of electronic and thermal Free Energies -645.622834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6073 -0.6620 1.3447 1.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3597 -47.7460 -45.2717 1.1107 -1.9311 4.3800

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