GENERAL INFO

Title: 000189150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117272
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: -1820.74906230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6489 0.5403 3.8530 9.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8641 -127.0317 -157.3419 -7.9403 -29.5575 3.3594

JOB |

Energies

Energy Value Units
SCF Done: -1820.74909303 Eh
Zero-point correction 0.231661 Eh
Thermal correction to Energy 0.256105 Eh
Thermal correction to Enthalpy 0.257049 Eh
Thermal correction to Gibbs Free Energy 0.175085 Eh
Sum of electronic and zero-point Energies -1820.517432 Eh
Sum of electronic and thermal Energies -1820.492988 Eh
Sum of electronic and thermal Enthalpies -1820.492044 Eh
Sum of electronic and thermal Free Energies -1820.574008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4859 4.1353 -0.9093 9.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9870 -157.4687 -125.5433 -22.0831 14.5617 3.0688

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