GENERAL INFO

Title: 000084951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54591
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: -1820.74326167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3162 3.3908 -1.9132 6.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5167 -128.6491 -131.8427 17.3118 23.7614 -1.1054

JOB |

Energies

Energy Value Units
SCF Done: -1820.74328675 Eh
Zero-point correction 0.231478 Eh
Thermal correction to Energy 0.256308 Eh
Thermal correction to Enthalpy 0.257253 Eh
Thermal correction to Gibbs Free Energy 0.174076 Eh
Sum of electronic and zero-point Energies -1820.511809 Eh
Sum of electronic and thermal Energies -1820.486978 Eh
Sum of electronic and thermal Enthalpies -1820.486034 Eh
Sum of electronic and thermal Free Energies -1820.569211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6489 -1.7632 2.8982 6.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2586 -135.1057 -125.1967 -25.7318 -14.3742 -1.5345

Report data Creative Commons License
This HTML file Creative Commons License