GENERAL INFO

Title: 000195260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 6 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: -1369.87800241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6182 1.4022 0.1538 5.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5180 -87.4856 -107.1899 9.1319 2.9207 1.5726

JOB |

Energies

Energy Value Units
SCF Done: -1369.87784589 Eh
Zero-point correction 0.207133 Eh
Thermal correction to Energy 0.224828 Eh
Thermal correction to Enthalpy 0.225772 Eh
Thermal correction to Gibbs Free Energy 0.160394 Eh
Sum of electronic and zero-point Energies -1369.670713 Eh
Sum of electronic and thermal Energies -1369.653018 Eh
Sum of electronic and thermal Enthalpies -1369.652074 Eh
Sum of electronic and thermal Free Energies -1369.717452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3679 1.6942 -1.3668 5.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6170 -89.9743 -107.1941 11.6018 -3.9267 -2.4608

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