GENERAL INFO

Title: 000151026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 6
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: -802.857140482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7406 0.3921 0.2762 0.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9846 -105.9035 -86.5738 -2.4511 1.2690 0.3268

JOB |

Energies

Energy Value Units
SCF Done: -802.857148217 Eh
Zero-point correction 0.249871 Eh
Thermal correction to Energy 0.266357 Eh
Thermal correction to Enthalpy 0.267301 Eh
Thermal correction to Gibbs Free Energy 0.205029 Eh
Sum of electronic and zero-point Energies -802.607277 Eh
Sum of electronic and thermal Energies -802.590791 Eh
Sum of electronic and thermal Enthalpies -802.589847 Eh
Sum of electronic and thermal Free Energies -802.652119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7343 0.3812 -0.3067 0.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7760 -105.9198 -86.6492 2.5477 1.1483 0.4343

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