GENERAL INFO

Title: 000279968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21O6P
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: -1223.14707687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1064 3.1249 -0.0359 3.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7000 -116.7172 -117.2087 8.0565 6.6626 -6.7832

JOB |

Energies

Energy Value Units
SCF Done: -1223.14702880 Eh
Zero-point correction 0.311364 Eh
Thermal correction to Energy 0.335673 Eh
Thermal correction to Enthalpy 0.336617 Eh
Thermal correction to Gibbs Free Energy 0.256037 Eh
Sum of electronic and zero-point Energies -1222.835665 Eh
Sum of electronic and thermal Energies -1222.811356 Eh
Sum of electronic and thermal Enthalpies -1222.810412 Eh
Sum of electronic and thermal Free Energies -1222.890992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 3.1261 -0.0528 3.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3476 -116.4289 -117.0406 8.2977 7.0214 -6.3471

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