GENERAL INFO

Title: 000151474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99390
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: -611.196632461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2254 -0.7176 -0.8706 2.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1379 -70.3471 -61.6002 -1.7051 -3.3633 -4.4438

JOB |

Energies

Energy Value Units
SCF Done: -611.196582375 Eh
Zero-point correction 0.182942 Eh
Thermal correction to Energy 0.195627 Eh
Thermal correction to Enthalpy 0.196571 Eh
Thermal correction to Gibbs Free Energy 0.144029 Eh
Sum of electronic and zero-point Energies -611.013641 Eh
Sum of electronic and thermal Energies -611.000955 Eh
Sum of electronic and thermal Enthalpies -611.000011 Eh
Sum of electronic and thermal Free Energies -611.052554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1198 -1.1022 0.7174 2.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1768 -71.6604 -59.9110 2.1961 -1.9521 1.3041

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