GENERAL INFO

Title: 000000840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1313
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: -611.199346936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9944 1.5807 -0.5895 3.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3147 -71.1180 -59.7638 -3.7779 -9.1883 -3.5760

JOB |

Energies

Energy Value Units
SCF Done: -611.199358638 Eh
Zero-point correction 0.184585 Eh
Thermal correction to Energy 0.196595 Eh
Thermal correction to Enthalpy 0.197539 Eh
Thermal correction to Gibbs Free Energy 0.147731 Eh
Sum of electronic and zero-point Energies -611.014773 Eh
Sum of electronic and thermal Energies -611.002764 Eh
Sum of electronic and thermal Enthalpies -611.001820 Eh
Sum of electronic and thermal Free Energies -611.051628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9473 1.6823 0.5441 3.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4898 -70.7997 -59.9983 3.3561 -8.8514 4.2729

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