GENERAL INFO

Title: 000152259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 14 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: -1971.05138353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0885 0.4318 0.4312 2.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7603 -144.7727 -144.0170 -9.1760 25.8326 5.2224

JOB |

Energies

Energy Value Units
SCF Done: -1971.05147675 Eh
Zero-point correction 0.239862 Eh
Thermal correction to Energy 0.266250 Eh
Thermal correction to Enthalpy 0.267195 Eh
Thermal correction to Gibbs Free Energy 0.183025 Eh
Sum of electronic and zero-point Energies -1970.811615 Eh
Sum of electronic and thermal Energies -1970.785226 Eh
Sum of electronic and thermal Enthalpies -1970.784282 Eh
Sum of electronic and thermal Free Energies -1970.868452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1091 -0.2867 0.4505 2.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5292 -146.8944 -142.9182 -12.2680 -24.5904 -6.2627

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