GENERAL INFO

Title: 000151263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94493
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: -687.534586329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1070 0.3251 -2.4881 3.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9604 -71.3432 -73.0571 8.5989 -2.0271 -1.8319

JOB |

Energies

Energy Value Units
SCF Done: -687.534619519 Eh
Zero-point correction 0.211184 Eh
Thermal correction to Energy 0.225486 Eh
Thermal correction to Enthalpy 0.226430 Eh
Thermal correction to Gibbs Free Energy 0.169909 Eh
Sum of electronic and zero-point Energies -687.323435 Eh
Sum of electronic and thermal Energies -687.309134 Eh
Sum of electronic and thermal Enthalpies -687.308190 Eh
Sum of electronic and thermal Free Energies -687.364710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0991 -0.0925 2.5146 3.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0731 -71.5596 -72.5487 -7.9693 -3.1429 2.0471

Report data Creative Commons License
This HTML file Creative Commons License