GENERAL INFO

Title: 000000453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 6
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: -687.533880884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9498 -3.9474 -2.4977 6.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5075 -71.6420 -69.8001 -1.8899 1.9930 0.5818

JOB |

Energies

Energy Value Units
SCF Done: -687.533871400 Eh
Zero-point correction 0.210969 Eh
Thermal correction to Energy 0.225317 Eh
Thermal correction to Enthalpy 0.226261 Eh
Thermal correction to Gibbs Free Energy 0.169523 Eh
Sum of electronic and zero-point Energies -687.322903 Eh
Sum of electronic and thermal Energies -687.308555 Eh
Sum of electronic and thermal Enthalpies -687.307610 Eh
Sum of electronic and thermal Free Energies -687.364348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0451 4.1200 2.0209 6.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2494 -69.5374 -71.8203 1.3101 -2.6703 -0.6607

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