GENERAL INFO

Title: 000000348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 O 10 P 1
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: -1559.40806060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7699 4.4083 -0.2714 5.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8367 -124.2472 -145.6825 9.9043 -5.1318 -12.5777

JOB |

Energies

Energy Value Units
SCF Done: -1559.40801969 Eh
Zero-point correction 0.294375 Eh
Thermal correction to Energy 0.318217 Eh
Thermal correction to Enthalpy 0.319161 Eh
Thermal correction to Gibbs Free Energy 0.240710 Eh
Sum of electronic and zero-point Energies -1559.113645 Eh
Sum of electronic and thermal Energies -1559.089803 Eh
Sum of electronic and thermal Enthalpies -1559.088858 Eh
Sum of electronic and thermal Free Energies -1559.167310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9966 -1.4542 0.3178 5.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6037 -143.3240 -145.6562 -14.4214 11.9674 -6.2324

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