GENERAL INFO

Title: 000263025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O6
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: -685.165919972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.6479 -0.0003 0.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2817 -49.4704 -76.2430 -0.0250 4.4031 0.0685

JOB |

Energies

Energy Value Units
SCF Done: -685.165924875 Eh
Zero-point correction 0.165617 Eh
Thermal correction to Energy 0.179356 Eh
Thermal correction to Enthalpy 0.180301 Eh
Thermal correction to Gibbs Free Energy 0.123584 Eh
Sum of electronic and zero-point Energies -685.000308 Eh
Sum of electronic and thermal Energies -684.986568 Eh
Sum of electronic and thermal Enthalpies -684.985624 Eh
Sum of electronic and thermal Free Energies -685.042341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -0.6480 -0.0019 0.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0296 -49.3453 -75.4957 -0.0280 -4.9777 -0.0108

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