GENERAL INFO

Title: 000122250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92026
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: -1253.53453606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5792 1.5559 1.6260 4.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7470 -112.4357 -93.3605 -17.0568 2.0177 -2.8539

JOB |

Energies

Energy Value Units
SCF Done: -1253.53445263 Eh
Zero-point correction 0.210958 Eh
Thermal correction to Energy 0.229459 Eh
Thermal correction to Enthalpy 0.230403 Eh
Thermal correction to Gibbs Free Energy 0.164367 Eh
Sum of electronic and zero-point Energies -1253.323495 Eh
Sum of electronic and thermal Energies -1253.304993 Eh
Sum of electronic and thermal Enthalpies -1253.304049 Eh
Sum of electronic and thermal Free Energies -1253.370085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1744 2.3376 1.5273 4.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7191 -119.2808 -93.4683 -14.2204 3.2819 -1.3556

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