GENERAL INFO

Title: 000076847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 7 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: -1444.95930456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3433 0.7893 -1.0913 1.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3963 -104.3945 -101.4522 3.3940 -1.8547 5.2208

JOB |

Energies

Energy Value Units
SCF Done: -1444.95917527 Eh
Zero-point correction 0.210283 Eh
Thermal correction to Energy 0.231550 Eh
Thermal correction to Enthalpy 0.232494 Eh
Thermal correction to Gibbs Free Energy 0.158257 Eh
Sum of electronic and zero-point Energies -1444.748893 Eh
Sum of electronic and thermal Energies -1444.727626 Eh
Sum of electronic and thermal Enthalpies -1444.726681 Eh
Sum of electronic and thermal Free Energies -1444.800918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3847 -0.6200 1.1848 1.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1066 -97.5142 -107.8993 1.2793 -2.0021 1.2186

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