GENERAL INFO

Title: 000194159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 O 8 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: -1177.18548951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7991 -1.5741 -0.5086 6.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0719 -96.1569 -85.9869 -0.5014 3.9524 -8.3651

JOB |

Energies

Energy Value Units
SCF Done: -1177.18546757 Eh
Zero-point correction 0.184036 Eh
Thermal correction to Energy 0.200697 Eh
Thermal correction to Enthalpy 0.201641 Eh
Thermal correction to Gibbs Free Energy 0.139439 Eh
Sum of electronic and zero-point Energies -1177.001431 Eh
Sum of electronic and thermal Energies -1176.984771 Eh
Sum of electronic and thermal Enthalpies -1176.983827 Eh
Sum of electronic and thermal Free Energies -1177.046029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9511 -0.9752 0.0340 6.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7553 -99.6939 -83.0094 2.8796 9.4167 -3.3917

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