GENERAL INFO

Title: 000116839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 34 O 7 P 2
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: -1799.48344850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1851 3.7976 5.6947 8.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1564 -158.9438 -169.1219 1.8046 11.6500 -21.9556

JOB |

Energies

Energy Value Units
SCF Done: -1799.48333603 Eh
Zero-point correction 0.483553 Eh
Thermal correction to Energy 0.516775 Eh
Thermal correction to Enthalpy 0.517720 Eh
Thermal correction to Gibbs Free Energy 0.411953 Eh
Sum of electronic and zero-point Energies -1798.999783 Eh
Sum of electronic and thermal Energies -1798.966561 Eh
Sum of electronic and thermal Enthalpies -1798.965616 Eh
Sum of electronic and thermal Free Energies -1799.071383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2323 3.4884 7.2213 8.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7783 -162.9152 -185.5442 10.5005 -7.3290 -12.8456

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