GENERAL INFO

Title: 000266027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13O6P
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: -1028.07456421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2735 -2.5045 -1.3888 3.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2090 -86.0314 -87.5771 -3.6357 -11.7959 2.6084

JOB |

Energies

Energy Value Units
SCF Done: -1028.07458378 Eh
Zero-point correction 0.196438 Eh
Thermal correction to Energy 0.213262 Eh
Thermal correction to Enthalpy 0.214207 Eh
Thermal correction to Gibbs Free Energy 0.148744 Eh
Sum of electronic and zero-point Energies -1027.878146 Eh
Sum of electronic and thermal Energies -1027.861321 Eh
Sum of electronic and thermal Enthalpies -1027.860377 Eh
Sum of electronic and thermal Free Energies -1027.925840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0216 -2.7196 -1.3739 3.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6873 -87.2414 -86.8917 -2.1876 -11.6737 1.3379

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