GENERAL INFO

Title: 000117845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 O 6 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: -1066.14935520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0617 2.2685 0.5388 3.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0609 -94.9635 -79.8435 18.1557 8.8695 -4.0209

JOB |

Energies

Energy Value Units
SCF Done: -1066.14931969 Eh
Zero-point correction 0.201221 Eh
Thermal correction to Energy 0.220077 Eh
Thermal correction to Enthalpy 0.221021 Eh
Thermal correction to Gibbs Free Energy 0.151116 Eh
Sum of electronic and zero-point Energies -1065.948099 Eh
Sum of electronic and thermal Energies -1065.929243 Eh
Sum of electronic and thermal Enthalpies -1065.928298 Eh
Sum of electronic and thermal Free Energies -1065.998204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0036 1.5964 1.7669 3.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0841 -91.5971 -83.5682 -18.2016 -8.5187 -6.9277

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