GENERAL INFO

Title: 000167298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 11 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: -1706.34780312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0585 1.0342 -0.3165 8.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9375 -125.7704 -114.4722 -14.3723 -3.6545 9.6676

JOB |

Energies

Energy Value Units
SCF Done: -1706.34779611 Eh
Zero-point correction 0.198755 Eh
Thermal correction to Energy 0.221374 Eh
Thermal correction to Enthalpy 0.222318 Eh
Thermal correction to Gibbs Free Energy 0.143433 Eh
Sum of electronic and zero-point Energies -1706.149041 Eh
Sum of electronic and thermal Energies -1706.126422 Eh
Sum of electronic and thermal Enthalpies -1706.125478 Eh
Sum of electronic and thermal Free Energies -1706.204363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0313 1.2391 -0.2673 8.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5294 -128.0064 -111.3122 -15.0594 -6.5774 6.2769

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