GENERAL INFO

Title: 000000604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 7
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: -761.501104691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3134 0.2608 -0.4075 2.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4753 -72.4441 -81.0529 -10.6570 2.5043 -1.0530

JOB |

Energies

Energy Value Units
SCF Done: -761.501119227 Eh
Zero-point correction 0.192513 Eh
Thermal correction to Energy 0.207351 Eh
Thermal correction to Enthalpy 0.208295 Eh
Thermal correction to Gibbs Free Energy 0.150258 Eh
Sum of electronic and zero-point Energies -761.308606 Eh
Sum of electronic and thermal Energies -761.293768 Eh
Sum of electronic and thermal Enthalpies -761.292824 Eh
Sum of electronic and thermal Free Energies -761.350861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2940 0.5587 -0.1022 2.3633

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3937 -79.9066 -74.0273 5.7886 -9.3362 -3.1984

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