GENERAL INFO

Title: 000000706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -1795.85602202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6663 3.9077 0.8553 4.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2384 -171.6310 -156.7556 -2.1100 3.9927 -8.3015

JOB |

Energies

Energy Value Units
SCF Done: -1795.85590000 Eh
Zero-point correction 0.415059 Eh
Thermal correction to Energy 0.446233 Eh
Thermal correction to Enthalpy 0.447178 Eh
Thermal correction to Gibbs Free Energy 0.351096 Eh
Sum of electronic and zero-point Energies -1795.440841 Eh
Sum of electronic and thermal Energies -1795.409667 Eh
Sum of electronic and thermal Enthalpies -1795.408722 Eh
Sum of electronic and thermal Free Energies -1795.504804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1856 4.1668 -0.0140 4.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9298 -171.5933 -150.4484 -3.7130 8.0251 -8.3077

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