GENERAL INFO

Title: 000125280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -612.396808707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8736 -2.1480 -2.7530 3.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3668 -65.4802 -65.6713 4.3789 3.3385 6.2901

JOB |

Energies

Energy Value Units
SCF Done: -612.396820620 Eh
Zero-point correction 0.206422 Eh
Thermal correction to Energy 0.219869 Eh
Thermal correction to Enthalpy 0.220814 Eh
Thermal correction to Gibbs Free Energy 0.166806 Eh
Sum of electronic and zero-point Energies -612.190398 Eh
Sum of electronic and thermal Energies -612.176951 Eh
Sum of electronic and thermal Enthalpies -612.176007 Eh
Sum of electronic and thermal Free Energies -612.230015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8654 -2.1856 2.7258 3.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5108 -65.0106 -66.2453 -4.6469 3.0079 -6.2120

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