GENERAL INFO

Title: 000092283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -683.936241494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0753 3.1952 -0.1822 3.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8692 -81.3135 -61.6484 -3.5367 0.6531 4.4040

JOB |

Energies

Energy Value Units
SCF Done: -683.936223127 Eh
Zero-point correction 0.142534 Eh
Thermal correction to Energy 0.154469 Eh
Thermal correction to Enthalpy 0.155413 Eh
Thermal correction to Gibbs Free Energy 0.104285 Eh
Sum of electronic and zero-point Energies -683.793689 Eh
Sum of electronic and thermal Energies -683.781754 Eh
Sum of electronic and thermal Enthalpies -683.780810 Eh
Sum of electronic and thermal Free Energies -683.831938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9787 -3.2579 -0.1425 3.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5659 -81.9648 -61.4343 -3.7730 -1.0234 -3.6825

Report data Creative Commons License
This HTML file Creative Commons License