GENERAL INFO

Title: 000094270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 5
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: -611.194582592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5740 1.4270 1.8008 2.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4168 -65.7440 -70.0207 11.3143 -9.4324 -1.6737

JOB |

Energies

Energy Value Units
SCF Done: -611.194555407 Eh
Zero-point correction 0.182597 Eh
Thermal correction to Energy 0.195406 Eh
Thermal correction to Enthalpy 0.196351 Eh
Thermal correction to Gibbs Free Energy 0.143668 Eh
Sum of electronic and zero-point Energies -611.011958 Eh
Sum of electronic and thermal Energies -610.999149 Eh
Sum of electronic and thermal Enthalpies -610.998205 Eh
Sum of electronic and thermal Free Energies -611.050888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6360 -1.7548 -1.4137 2.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5762 -66.8571 -62.6357 -9.9985 8.5539 -4.6263

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