GENERAL INFO

Title: 000024969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 6 O 18 P 6
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: -3403.20872305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5354 -3.4147 4.0923 10.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3673 -194.9784 -200.2228 -9.1400 -1.5128 -3.3710

JOB |

Energies

Energy Value Units
SCF Done: -3403.20845605 Eh
Zero-point correction 0.132444 Eh
Thermal correction to Energy 0.161909 Eh
Thermal correction to Enthalpy 0.162853 Eh
Thermal correction to Gibbs Free Energy 0.071464 Eh
Sum of electronic and zero-point Energies -3403.076012 Eh
Sum of electronic and thermal Energies -3403.046547 Eh
Sum of electronic and thermal Enthalpies -3403.045603 Eh
Sum of electronic and thermal Free Energies -3403.136992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1550 -9.0927 -3.7296 10.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8129 -190.8702 -200.2197 -8.1257 3.1247 3.8192

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