GENERAL INFO

Title: 000151006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99556
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: -685.148012755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7271 1.8761 -0.5462 4.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6901 -81.2487 -63.8380 5.4757 -4.8487 -10.0559

JOB |

Energies

Energy Value Units
SCF Done: -685.148013660 Eh
Zero-point correction 0.167481 Eh
Thermal correction to Energy 0.179324 Eh
Thermal correction to Enthalpy 0.180269 Eh
Thermal correction to Gibbs Free Energy 0.130053 Eh
Sum of electronic and zero-point Energies -684.980532 Eh
Sum of electronic and thermal Energies -684.968689 Eh
Sum of electronic and thermal Enthalpies -684.967745 Eh
Sum of electronic and thermal Free Energies -685.017961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5420 2.1904 -0.6059 4.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6654 -79.8308 -64.3236 5.2052 -3.2624 -11.1207

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