GENERAL INFO

Title: 000287134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21O5P
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: -1148.00874199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0649 0.0385 -2.7140 4.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3613 -93.1369 -110.7754 -1.8819 -1.9087 -0.2325

JOB |

Energies

Energy Value Units
SCF Done: -1148.00862719 Eh
Zero-point correction 0.306367 Eh
Thermal correction to Energy 0.329975 Eh
Thermal correction to Enthalpy 0.330919 Eh
Thermal correction to Gibbs Free Energy 0.250887 Eh
Sum of electronic and zero-point Energies -1147.702261 Eh
Sum of electronic and thermal Energies -1147.678652 Eh
Sum of electronic and thermal Enthalpies -1147.677708 Eh
Sum of electronic and thermal Free Energies -1147.757740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2541 -0.3135 2.3857 4.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3820 -93.9852 -110.9931 2.7780 -2.3077 3.7296

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