GENERAL INFO

Title: 000088843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 6 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: -1680.29257008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -0.0001 3.0089 3.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8473 -134.6219 -157.0220 0.0015 -0.0061 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1680.29257008 Eh
Zero-point correction 0.364958 Eh
Thermal correction to Energy 0.389718 Eh
Thermal correction to Enthalpy 0.390663 Eh
Thermal correction to Gibbs Free Energy 0.305817 Eh
Sum of electronic and zero-point Energies -1679.927612 Eh
Sum of electronic and thermal Energies -1679.902852 Eh
Sum of electronic and thermal Enthalpies -1679.901907 Eh
Sum of electronic and thermal Free Energies -1679.986753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 0.0007 -3.0089 3.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8473 -134.6219 -156.5322 -0.0030 -0.0175 0.0028

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