GENERAL INFO

Title: 000102190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82154
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: -686.331955422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3200 -1.2371 -0.2346 1.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5849 -75.5733 -67.9950 -5.9681 -5.8077 2.0735

JOB |

Energies

Energy Value Units
SCF Done: -686.332022349 Eh
Zero-point correction 0.187761 Eh
Thermal correction to Energy 0.201363 Eh
Thermal correction to Enthalpy 0.202307 Eh
Thermal correction to Gibbs Free Energy 0.147291 Eh
Sum of electronic and zero-point Energies -686.144262 Eh
Sum of electronic and thermal Energies -686.130659 Eh
Sum of electronic and thermal Enthalpies -686.129715 Eh
Sum of electronic and thermal Free Energies -686.184732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3602 -1.2143 0.0484 1.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2130 -75.2286 -68.8197 6.7923 -5.2079 -2.7701

Report data Creative Commons License
This HTML file Creative Commons License