GENERAL INFO

Title: 000082308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52388
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: -686.318432518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5436 -4.1624 0.4671 4.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4853 -72.1096 -75.5885 4.8499 -4.5854 -1.3141

JOB |

Energies

Energy Value Units
SCF Done: -686.318375763 Eh
Zero-point correction 0.186702 Eh
Thermal correction to Energy 0.200544 Eh
Thermal correction to Enthalpy 0.201488 Eh
Thermal correction to Gibbs Free Energy 0.146220 Eh
Sum of electronic and zero-point Energies -686.131674 Eh
Sum of electronic and thermal Energies -686.117832 Eh
Sum of electronic and thermal Enthalpies -686.116888 Eh
Sum of electronic and thermal Free Energies -686.172155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5075 -4.2004 -0.1168 4.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1995 -72.2592 -76.4228 4.9561 -4.2592 -0.6485

Report data Creative Commons License
This HTML file Creative Commons License