GENERAL INFO

Title: 000097398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -685.114831504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7440 -0.9040 2.7310 5.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8377 -78.2340 -73.7375 10.2372 9.1474 -3.0965

JOB |

Energies

Energy Value Units
SCF Done: -685.114870001 Eh
Zero-point correction 0.163915 Eh
Thermal correction to Energy 0.177341 Eh
Thermal correction to Enthalpy 0.178285 Eh
Thermal correction to Gibbs Free Energy 0.123246 Eh
Sum of electronic and zero-point Energies -684.950955 Eh
Sum of electronic and thermal Energies -684.937529 Eh
Sum of electronic and thermal Enthalpies -684.936585 Eh
Sum of electronic and thermal Free Energies -684.991624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6119 -0.3746 -3.0614 5.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9769 -79.2536 -73.4453 -11.6453 6.9930 2.6860

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