GENERAL INFO

Title: 000000560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8922
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: -685.167000171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0062 -0.0667 -1.5876 2.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9640 -77.1546 -68.1392 0.2275 2.8525 -4.4729

JOB |

Energies

Energy Value Units
SCF Done: -685.167024654 Eh
Zero-point correction 0.164886 Eh
Thermal correction to Energy 0.178169 Eh
Thermal correction to Enthalpy 0.179113 Eh
Thermal correction to Gibbs Free Energy 0.123681 Eh
Sum of electronic and zero-point Energies -685.002139 Eh
Sum of electronic and thermal Energies -684.988855 Eh
Sum of electronic and thermal Enthalpies -684.987911 Eh
Sum of electronic and thermal Free Energies -685.043343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8526 1.0014 -1.4545 2.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3558 -78.0579 -66.8605 1.6677 -0.7558 -3.3085

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