GENERAL INFO

Title: 000085187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 9 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: -1253.54195938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8860 5.5777 -3.4437 7.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8878 -113.2143 -106.7741 1.2714 -8.6224 -4.2440

JOB |

Energies

Energy Value Units
SCF Done: -1253.54195442 Eh
Zero-point correction 0.209667 Eh
Thermal correction to Energy 0.228507 Eh
Thermal correction to Enthalpy 0.229451 Eh
Thermal correction to Gibbs Free Energy 0.161769 Eh
Sum of electronic and zero-point Energies -1253.332287 Eh
Sum of electronic and thermal Energies -1253.313448 Eh
Sum of electronic and thermal Enthalpies -1253.312503 Eh
Sum of electronic and thermal Free Energies -1253.380186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0130 5.7149 -3.0498 7.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4864 -110.9865 -107.3562 2.8498 -9.6795 -4.5893

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