GENERAL INFO

Title: 000135071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 O 6 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: -1340.92970124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1511 0.6113 4.2249 4.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8820 -125.8852 -140.9963 -20.1852 -20.3467 -6.9307

JOB |

Energies

Energy Value Units
SCF Done: -1340.92971414 Eh
Zero-point correction 0.397463 Eh
Thermal correction to Energy 0.424896 Eh
Thermal correction to Enthalpy 0.425840 Eh
Thermal correction to Gibbs Free Energy 0.332139 Eh
Sum of electronic and zero-point Energies -1340.532251 Eh
Sum of electronic and thermal Energies -1340.504818 Eh
Sum of electronic and thermal Enthalpies -1340.503874 Eh
Sum of electronic and thermal Free Energies -1340.597575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1512 -0.3674 4.2533 4.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2003 -124.9649 -141.7729 -18.5405 18.9861 5.8333

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