GENERAL INFO

Title: 000155271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 12 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: -1820.77987107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8864 9.6736 -0.7177 9.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5650 -136.8309 -138.1516 -3.1590 2.9846 7.0403

JOB |

Energies

Energy Value Units
SCF Done: -1820.77980155 Eh
Zero-point correction 0.234589 Eh
Thermal correction to Energy 0.256446 Eh
Thermal correction to Enthalpy 0.257391 Eh
Thermal correction to Gibbs Free Energy 0.185381 Eh
Sum of electronic and zero-point Energies -1820.545213 Eh
Sum of electronic and thermal Energies -1820.523355 Eh
Sum of electronic and thermal Enthalpies -1820.522411 Eh
Sum of electronic and thermal Free Energies -1820.594420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0929 2.8875 1.9691 9.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9681 -141.7185 -132.8577 5.3959 -3.8770 1.4857

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