GENERAL INFO

Title: 000152996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 13 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: -1895.91642367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1783 0.2508 -4.0671 4.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4924 -126.8963 -153.7234 22.2251 -7.2893 6.0104

JOB |

Energies

Energy Value Units
SCF Done: -1895.91647399 Eh
Zero-point correction 0.236632 Eh
Thermal correction to Energy 0.261592 Eh
Thermal correction to Enthalpy 0.262536 Eh
Thermal correction to Gibbs Free Energy 0.181185 Eh
Sum of electronic and zero-point Energies -1895.679842 Eh
Sum of electronic and thermal Energies -1895.654882 Eh
Sum of electronic and thermal Enthalpies -1895.653938 Eh
Sum of electronic and thermal Free Energies -1895.735289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2332 0.8788 3.9617 4.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3083 -130.9259 -151.4242 -23.1009 -3.9846 -8.0284

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