GENERAL INFO

Title: 000102169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82156
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: -611.194150707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9346 0.5808 2.0275 3.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8295 -69.0246 -66.4914 -1.5111 0.9530 -3.1653

JOB |

Energies

Energy Value Units
SCF Done: -611.194116759 Eh
Zero-point correction 0.186439 Eh
Thermal correction to Energy 0.197971 Eh
Thermal correction to Enthalpy 0.198916 Eh
Thermal correction to Gibbs Free Energy 0.149710 Eh
Sum of electronic and zero-point Energies -611.007678 Eh
Sum of electronic and thermal Energies -610.996145 Eh
Sum of electronic and thermal Enthalpies -610.995201 Eh
Sum of electronic and thermal Free Energies -611.044407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9705 0.4407 -2.0103 3.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9423 -68.8955 -66.5540 1.9302 0.7109 3.1823

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