GENERAL INFO

Title: 000126747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 9 P 2
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: -1556.05620575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1489 -3.1169 1.2462 3.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3056 -103.1872 -102.2150 2.1430 -13.3790 4.0969

JOB |

Energies

Energy Value Units
SCF Done: -1556.05618705 Eh
Zero-point correction 0.193412 Eh
Thermal correction to Energy 0.212873 Eh
Thermal correction to Enthalpy 0.213817 Eh
Thermal correction to Gibbs Free Energy 0.146351 Eh
Sum of electronic and zero-point Energies -1555.862775 Eh
Sum of electronic and thermal Energies -1555.843314 Eh
Sum of electronic and thermal Enthalpies -1555.842370 Eh
Sum of electronic and thermal Free Energies -1555.909836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2256 3.0444 1.3487 3.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8752 -102.0388 -105.9766 0.5148 16.2820 -3.6509

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