GENERAL INFO

Title: 000064960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38764
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: -611.187285665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0245 0.8155 1.6238 2.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3309 -65.9029 -66.9757 8.3944 -2.3119 1.0136

JOB |

Energies

Energy Value Units
SCF Done: -611.187331672 Eh
Zero-point correction 0.185529 Eh
Thermal correction to Energy 0.197488 Eh
Thermal correction to Enthalpy 0.198433 Eh
Thermal correction to Gibbs Free Energy 0.148317 Eh
Sum of electronic and zero-point Energies -611.001802 Eh
Sum of electronic and thermal Energies -610.989843 Eh
Sum of electronic and thermal Enthalpies -610.988899 Eh
Sum of electronic and thermal Free Energies -611.039015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0423 -0.8768 1.5691 2.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5907 -66.2948 -66.9624 7.8185 2.6528 -1.1307

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