GENERAL INFO

Title: 000019504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 O 7 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: -1259.06982642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2821 -0.9574 1.0687 3.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7956 -107.5564 -124.7547 3.6280 -8.6893 1.2206

JOB |

Energies

Energy Value Units
SCF Done: -1259.06990187 Eh
Zero-point correction 0.288942 Eh
Thermal correction to Energy 0.312583 Eh
Thermal correction to Enthalpy 0.313527 Eh
Thermal correction to Gibbs Free Energy 0.231791 Eh
Sum of electronic and zero-point Energies -1258.780960 Eh
Sum of electronic and thermal Energies -1258.757319 Eh
Sum of electronic and thermal Enthalpies -1258.756375 Eh
Sum of electronic and thermal Free Energies -1258.838111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0971 1.4401 -1.0779 3.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7365 -108.3459 -123.8897 1.0598 10.3321 0.8016

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