GENERAL INFO

Title: 000150736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -762.441628575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6911 3.1188 2.1890 4.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6311 -86.0605 -82.1484 7.3790 3.8273 7.3001

JOB |

Energies

Energy Value Units
SCF Done: -762.441625569 Eh
Zero-point correction 0.199099 Eh
Thermal correction to Energy 0.214208 Eh
Thermal correction to Enthalpy 0.215152 Eh
Thermal correction to Gibbs Free Energy 0.156162 Eh
Sum of electronic and zero-point Energies -762.242527 Eh
Sum of electronic and thermal Energies -762.227418 Eh
Sum of electronic and thermal Enthalpies -762.226474 Eh
Sum of electronic and thermal Free Energies -762.285463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7868 3.5897 -1.9685 4.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9497 -81.7935 -83.1460 -4.9680 1.1662 -8.1654

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