GENERAL INFO

Title: 000064947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -725.586403360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7553 -2.9570 -0.0217 3.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8791 -71.0347 -75.9083 5.4783 4.3901 -2.9936

JOB |

Energies

Energy Value Units
SCF Done: -725.586453657 Eh
Zero-point correction 0.217999 Eh
Thermal correction to Energy 0.232256 Eh
Thermal correction to Enthalpy 0.233200 Eh
Thermal correction to Gibbs Free Energy 0.177657 Eh
Sum of electronic and zero-point Energies -725.368455 Eh
Sum of electronic and thermal Energies -725.354198 Eh
Sum of electronic and thermal Enthalpies -725.353254 Eh
Sum of electronic and thermal Free Energies -725.408797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0440 2.7590 -0.1925 3.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8208 -69.7603 -76.6507 2.5874 -5.7565 2.5396

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