GENERAL INFO

Title: 000239504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O6P2
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: -1368.69120868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -1.0672 0.0024 1.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0017 -99.8726 -100.7088 -0.0254 -19.4508 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1368.69118937 Eh
Zero-point correction 0.190957 Eh
Thermal correction to Energy 0.207012 Eh
Thermal correction to Enthalpy 0.207956 Eh
Thermal correction to Gibbs Free Energy 0.142801 Eh
Sum of electronic and zero-point Energies -1368.500233 Eh
Sum of electronic and thermal Energies -1368.484178 Eh
Sum of electronic and thermal Enthalpies -1368.483234 Eh
Sum of electronic and thermal Free Energies -1368.548389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0010 1.0675 1.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3845 -99.3256 -98.7997 -20.2291 0.0015 0.0014

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