GENERAL INFO

Title: 000152241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98888
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: -611.191598183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2127 1.1773 0.2199 2.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4904 -72.0806 -66.7123 5.0864 -1.5034 -2.5069

JOB |

Energies

Energy Value Units
SCF Done: -611.191575891 Eh
Zero-point correction 0.183053 Eh
Thermal correction to Energy 0.195925 Eh
Thermal correction to Enthalpy 0.196869 Eh
Thermal correction to Gibbs Free Energy 0.144204 Eh
Sum of electronic and zero-point Energies -611.008523 Eh
Sum of electronic and thermal Energies -610.995651 Eh
Sum of electronic and thermal Enthalpies -610.994707 Eh
Sum of electronic and thermal Free Energies -611.047372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0871 1.3978 -0.1490 2.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0600 -71.5017 -66.4529 -6.0944 -1.8327 2.4570

Report data Creative Commons License
This HTML file Creative Commons License