GENERAL INFO

Title: 000165007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -1367.92711954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4546 0.1467 -3.2103 3.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3841 -118.1900 -116.1204 -9.8861 -14.8133 6.6868

JOB |

Energies

Energy Value Units
SCF Done: -1367.92714412 Eh
Zero-point correction 0.240494 Eh
Thermal correction to Energy 0.262717 Eh
Thermal correction to Enthalpy 0.263661 Eh
Thermal correction to Gibbs Free Energy 0.186570 Eh
Sum of electronic and zero-point Energies -1367.686651 Eh
Sum of electronic and thermal Energies -1367.664427 Eh
Sum of electronic and thermal Enthalpies -1367.663483 Eh
Sum of electronic and thermal Free Energies -1367.740574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3183 -0.0330 3.2298 3.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3823 -118.2982 -117.9720 10.7795 13.8595 5.6578

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