GENERAL INFO

Title: 000123745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 O 10 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: -1326.36736785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4536 -4.0353 -0.0241 4.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6223 -105.0205 -114.0139 0.3461 -0.2621 9.9804

JOB |

Energies

Energy Value Units
SCF Done: -1326.36736433 Eh
Zero-point correction 0.169073 Eh
Thermal correction to Energy 0.187751 Eh
Thermal correction to Enthalpy 0.188695 Eh
Thermal correction to Gibbs Free Energy 0.121715 Eh
Sum of electronic and zero-point Energies -1326.198292 Eh
Sum of electronic and thermal Energies -1326.179614 Eh
Sum of electronic and thermal Enthalpies -1326.178670 Eh
Sum of electronic and thermal Free Energies -1326.245649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3321 -4.6246 -0.8968 4.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8035 -99.8942 -111.2342 7.9582 -2.4424 10.9945

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