GENERAL INFO

Title: 000097165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -685.143960159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0575 1.6062 -3.7568 4.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1618 -83.0947 -66.0264 -5.5625 -2.0498 -6.2837

JOB |

Energies

Energy Value Units
SCF Done: -685.143942439 Eh
Zero-point correction 0.165227 Eh
Thermal correction to Energy 0.178456 Eh
Thermal correction to Enthalpy 0.179401 Eh
Thermal correction to Gibbs Free Energy 0.125174 Eh
Sum of electronic and zero-point Energies -684.978715 Eh
Sum of electronic and thermal Energies -684.965486 Eh
Sum of electronic and thermal Enthalpies -684.964542 Eh
Sum of electronic and thermal Free Energies -685.018768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1269 2.0641 -3.5243 4.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6263 -80.9429 -67.9534 -5.4667 -3.1490 -7.9262

Report data Creative Commons License
This HTML file Creative Commons License