GENERAL INFO

Title: 000091493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -1328.71491528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3347 1.0768 -1.9606 2.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8952 -104.4517 -101.1788 -2.0181 -8.7611 -8.2864

JOB |

Energies

Energy Value Units
SCF Done: -1328.71493283 Eh
Zero-point correction 0.214630 Eh
Thermal correction to Energy 0.234250 Eh
Thermal correction to Enthalpy 0.235194 Eh
Thermal correction to Gibbs Free Energy 0.165941 Eh
Sum of electronic and zero-point Energies -1328.500302 Eh
Sum of electronic and thermal Energies -1328.480683 Eh
Sum of electronic and thermal Enthalpies -1328.479739 Eh
Sum of electronic and thermal Free Energies -1328.548992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4785 -1.1058 -1.8371 2.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0778 -103.8867 -102.1538 -4.1139 6.8883 8.7462

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