GENERAL INFO

Title: 000103369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 O 14 P 4
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: -2655.78088869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7132 6.0929 -2.0789 6.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5865 -177.9212 -183.1413 -13.6166 11.6074 10.7557

JOB |

Energies

Energy Value Units
SCF Done: -2655.78087759 Eh
Zero-point correction 0.281285 Eh
Thermal correction to Energy 0.312589 Eh
Thermal correction to Enthalpy 0.313533 Eh
Thermal correction to Gibbs Free Energy 0.218477 Eh
Sum of electronic and zero-point Energies -2655.499593 Eh
Sum of electronic and thermal Energies -2655.468289 Eh
Sum of electronic and thermal Enthalpies -2655.467345 Eh
Sum of electronic and thermal Free Energies -2655.562401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7764 6.0520 -2.1731 6.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0406 -178.7066 -181.8155 -12.7221 13.6232 9.9099

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