GENERAL INFO

Title: 000000206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5233
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: -686.335103452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1318 -2.9039 0.1952 3.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1247 -75.2866 -66.5082 -0.9692 2.6974 9.7465

JOB |

Energies

Energy Value Units
SCF Done: -686.335129498 Eh
Zero-point correction 0.189159 Eh
Thermal correction to Energy 0.202118 Eh
Thermal correction to Enthalpy 0.203062 Eh
Thermal correction to Gibbs Free Energy 0.150628 Eh
Sum of electronic and zero-point Energies -686.145970 Eh
Sum of electronic and thermal Energies -686.133012 Eh
Sum of electronic and thermal Enthalpies -686.132068 Eh
Sum of electronic and thermal Free Energies -686.184501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1521 2.8988 -0.1416 3.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2605 -75.8898 -65.6420 1.5960 -1.7605 9.2001

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