GENERAL INFO

Title: 000225848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17O6P
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: -1220.72884055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4201 3.1041 -0.9056 4.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6274 -102.9305 -113.6383 12.1482 -0.9046 1.6677

JOB |

Energies

Energy Value Units
SCF Done: -1220.72880843 Eh
Zero-point correction 0.269594 Eh
Thermal correction to Energy 0.291611 Eh
Thermal correction to Enthalpy 0.292555 Eh
Thermal correction to Gibbs Free Energy 0.217114 Eh
Sum of electronic and zero-point Energies -1220.459214 Eh
Sum of electronic and thermal Energies -1220.437198 Eh
Sum of electronic and thermal Enthalpies -1220.436253 Eh
Sum of electronic and thermal Free Energies -1220.511694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5512 -3.1274 -0.1630 4.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3983 -103.9652 -112.4293 11.1854 -1.7161 -3.8126

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