GENERAL INFO

Title: 000175956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -800.541302799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2466 -0.0785 0.0818 0.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3753 -86.9662 -88.9511 -1.6000 11.1954 -4.4820

JOB |

Energies

Energy Value Units
SCF Done: -800.541308829 Eh
Zero-point correction 0.203345 Eh
Thermal correction to Energy 0.219999 Eh
Thermal correction to Enthalpy 0.220943 Eh
Thermal correction to Gibbs Free Energy 0.153017 Eh
Sum of electronic and zero-point Energies -800.337964 Eh
Sum of electronic and thermal Energies -800.321310 Eh
Sum of electronic and thermal Enthalpies -800.320366 Eh
Sum of electronic and thermal Free Energies -800.388292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2479 0.0841 0.0722 0.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7306 -86.3181 -89.2823 -2.3678 -11.2018 4.3275

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