GENERAL INFO

Title: 000000516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 10 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: -1670.48322378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5218 1.6898 -2.5447 3.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6235 -106.5093 -114.8436 14.1781 -16.5936 11.7660

JOB |

Energies

Energy Value Units
SCF Done: -1670.48314518 Eh
Zero-point correction 0.222459 Eh
Thermal correction to Energy 0.246114 Eh
Thermal correction to Enthalpy 0.247058 Eh
Thermal correction to Gibbs Free Energy 0.166337 Eh
Sum of electronic and zero-point Energies -1670.260686 Eh
Sum of electronic and thermal Energies -1670.237031 Eh
Sum of electronic and thermal Enthalpies -1670.236087 Eh
Sum of electronic and thermal Free Energies -1670.316808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4488 -2.1304 -2.2710 3.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1253 -108.8613 -111.8766 14.1121 14.1844 -12.1828

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