GENERAL INFO

Title: 000031798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -724.432413816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2803 -2.6537 2.5693 5.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4003 -79.4843 -76.4245 4.4110 3.6141 0.2671

JOB |

Energies

Energy Value Units
SCF Done: -724.432397009 Eh
Zero-point correction 0.192125 Eh
Thermal correction to Energy 0.207357 Eh
Thermal correction to Enthalpy 0.208301 Eh
Thermal correction to Gibbs Free Energy 0.146934 Eh
Sum of electronic and zero-point Energies -724.240272 Eh
Sum of electronic and thermal Energies -724.225040 Eh
Sum of electronic and thermal Enthalpies -724.224096 Eh
Sum of electronic and thermal Free Energies -724.285463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0182 -3.5536 -1.7866 5.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3774 -79.4027 -76.7575 -3.9749 4.7774 0.0557

Report data Creative Commons License
This HTML file Creative Commons License