GENERAL INFO

Title: 000136460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69595
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: -687.535318704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9411 -0.6909 -1.3561 6.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2736 -72.7712 -70.6873 1.3324 -7.0881 1.5049

JOB |

Energies

Energy Value Units
SCF Done: -687.535355985 Eh
Zero-point correction 0.212111 Eh
Thermal correction to Energy 0.226063 Eh
Thermal correction to Enthalpy 0.227007 Eh
Thermal correction to Gibbs Free Energy 0.171176 Eh
Sum of electronic and zero-point Energies -687.323245 Eh
Sum of electronic and thermal Energies -687.309293 Eh
Sum of electronic and thermal Enthalpies -687.308349 Eh
Sum of electronic and thermal Free Energies -687.364180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9400 0.9092 1.2262 6.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5117 -72.9717 -71.0683 -1.7570 7.1735 1.8280

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