GENERAL INFO

Title: 000007339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 O 14 P 3
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: -2273.56130629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5116 4.8274 2.7408 9.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8945 -133.4714 -171.2186 17.2705 20.8985 -9.5556

JOB |

Energies

Energy Value Units
SCF Done: -2273.56133849 Eh
Zero-point correction 0.223518 Eh
Thermal correction to Energy 0.250350 Eh
Thermal correction to Enthalpy 0.251294 Eh
Thermal correction to Gibbs Free Energy 0.164194 Eh
Sum of electronic and zero-point Energies -2273.337821 Eh
Sum of electronic and thermal Energies -2273.310988 Eh
Sum of electronic and thermal Enthalpies -2273.310044 Eh
Sum of electronic and thermal Free Energies -2273.397144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1358 5.7564 1.7845 9.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5912 -135.3203 -164.6324 22.0371 16.9967 -15.5726

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