GENERAL INFO

Title: 000195955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -762.440866624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3031 -1.2138 0.9682 1.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4563 -81.9484 -82.3107 -10.0014 -6.9638 -2.2560

JOB |

Energies

Energy Value Units
SCF Done: -762.440837744 Eh
Zero-point correction 0.199057 Eh
Thermal correction to Energy 0.214011 Eh
Thermal correction to Enthalpy 0.214955 Eh
Thermal correction to Gibbs Free Energy 0.157822 Eh
Sum of electronic and zero-point Energies -762.241780 Eh
Sum of electronic and thermal Energies -762.226827 Eh
Sum of electronic and thermal Enthalpies -762.225883 Eh
Sum of electronic and thermal Free Energies -762.283016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2054 1.5268 -0.3599 1.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7688 -81.4276 -85.5595 5.8050 9.5474 -2.8979

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