GENERAL INFO

Title: 000125004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 12 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: -1820.75020952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5577 -4.0797 1.9371 4.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1331 -129.5444 -144.2746 11.0320 10.6463 -12.0580

JOB |

Energies

Energy Value Units
SCF Done: -1820.75017531 Eh
Zero-point correction 0.233393 Eh
Thermal correction to Energy 0.256560 Eh
Thermal correction to Enthalpy 0.257504 Eh
Thermal correction to Gibbs Free Energy 0.179221 Eh
Sum of electronic and zero-point Energies -1820.516782 Eh
Sum of electronic and thermal Energies -1820.493615 Eh
Sum of electronic and thermal Enthalpies -1820.492671 Eh
Sum of electronic and thermal Free Energies -1820.570954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7821 -4.1785 -1.6220 4.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7765 -130.6128 -148.1857 -6.9506 7.0669 11.9623

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