GENERAL INFO

Title: 000081983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52569
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: -611.182429814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2544 0.0865 2.0476 2.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4079 -70.6796 -67.8657 15.1949 2.9050 3.3479

JOB |

Energies

Energy Value Units
SCF Done: -611.182378933 Eh
Zero-point correction 0.184566 Eh
Thermal correction to Energy 0.196963 Eh
Thermal correction to Enthalpy 0.197907 Eh
Thermal correction to Gibbs Free Energy 0.145163 Eh
Sum of electronic and zero-point Energies -610.997813 Eh
Sum of electronic and thermal Energies -610.985416 Eh
Sum of electronic and thermal Enthalpies -610.984472 Eh
Sum of electronic and thermal Free Energies -611.037215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.3744 -2.0309 2.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9577 -68.2482 -67.5089 15.7680 -3.2201 -3.2258

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