GENERAL INFO

Title: 000000736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2358
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: -685.150062250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7893 2.3266 0.1627 2.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6501 -77.6951 -71.3554 -1.0416 -5.7775 -1.9586

JOB |

Energies

Energy Value Units
SCF Done: -685.150068704 Eh
Zero-point correction 0.166600 Eh
Thermal correction to Energy 0.178968 Eh
Thermal correction to Enthalpy 0.179912 Eh
Thermal correction to Gibbs Free Energy 0.128112 Eh
Sum of electronic and zero-point Energies -684.983469 Eh
Sum of electronic and thermal Energies -684.971101 Eh
Sum of electronic and thermal Enthalpies -684.970156 Eh
Sum of electronic and thermal Free Energies -685.021957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7506 2.3480 0.2518 2.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9693 -77.9556 -71.3545 -0.7436 -5.9912 -2.4473

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