GENERAL INFO

Title: 000148650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80065
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: -611.182786028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2344 2.7312 2.1637 3.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5728 -71.0508 -62.8030 6.3735 3.0488 0.3181

JOB |

Energies

Energy Value Units
SCF Done: -611.182786089 Eh
Zero-point correction 0.184524 Eh
Thermal correction to Energy 0.196921 Eh
Thermal correction to Enthalpy 0.197865 Eh
Thermal correction to Gibbs Free Energy 0.146125 Eh
Sum of electronic and zero-point Energies -610.998262 Eh
Sum of electronic and thermal Energies -610.985865 Eh
Sum of electronic and thermal Enthalpies -610.984921 Eh
Sum of electronic and thermal Free Energies -611.036661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2170 2.7589 2.1301 3.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6771 -70.8967 -62.8965 6.2608 2.8261 0.4124

Report data Creative Commons License
This HTML file Creative Commons License