GENERAL INFO

Title: 000122336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 O 14 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: -1863.56008404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9010 1.9882 3.1781 4.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7664 -175.6785 -171.6897 0.0306 12.7587 4.0516

JOB |

Energies

Energy Value Units
SCF Done: -1863.55995782 Eh
Zero-point correction 0.378474 Eh
Thermal correction to Energy 0.407985 Eh
Thermal correction to Enthalpy 0.408929 Eh
Thermal correction to Gibbs Free Energy 0.317127 Eh
Sum of electronic and zero-point Energies -1863.181483 Eh
Sum of electronic and thermal Energies -1863.151973 Eh
Sum of electronic and thermal Enthalpies -1863.151029 Eh
Sum of electronic and thermal Free Energies -1863.242831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8399 2.4372 -2.9097 4.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9484 -174.8676 -170.1577 1.2223 14.4978 -2.7912

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