GENERAL INFO

Title: 000104036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -838.578395764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3320 -0.4680 1.2549 1.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2881 -90.0842 -97.9783 -0.4254 8.2294 -6.6401

JOB |

Energies

Energy Value Units
SCF Done: -838.578393827 Eh
Zero-point correction 0.208034 Eh
Thermal correction to Energy 0.225529 Eh
Thermal correction to Enthalpy 0.226473 Eh
Thermal correction to Gibbs Free Energy 0.157909 Eh
Sum of electronic and zero-point Energies -838.370360 Eh
Sum of electronic and thermal Energies -838.352865 Eh
Sum of electronic and thermal Enthalpies -838.351921 Eh
Sum of electronic and thermal Free Energies -838.420484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3099 0.4704 1.2597 1.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0788 -90.1137 -98.1779 -0.4610 -8.1696 6.5436

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