GENERAL INFO

Title: 000168037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -686.324667155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2019 -2.3441 2.1531 3.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3083 -76.1337 -73.7256 -2.7421 3.3908 0.3731

JOB |

Energies

Energy Value Units
SCF Done: -686.324653769 Eh
Zero-point correction 0.186711 Eh
Thermal correction to Energy 0.200785 Eh
Thermal correction to Enthalpy 0.201729 Eh
Thermal correction to Gibbs Free Energy 0.145711 Eh
Sum of electronic and zero-point Energies -686.137942 Eh
Sum of electronic and thermal Energies -686.123869 Eh
Sum of electronic and thermal Enthalpies -686.122925 Eh
Sum of electronic and thermal Free Energies -686.178943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1257 2.7249 1.6982 3.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5596 -75.8975 -73.5833 -3.4107 -2.8262 0.2396

Report data Creative Commons License
This HTML file Creative Commons License