GENERAL INFO

Title: 000247323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O6
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: -725.570344566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5993 0.3010 0.9043 5.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6918 -78.6208 -76.5975 4.2620 0.2715 9.7774

JOB |

Energies

Energy Value Units
SCF Done: -725.570366411 Eh
Zero-point correction 0.217624 Eh
Thermal correction to Energy 0.231841 Eh
Thermal correction to Enthalpy 0.232785 Eh
Thermal correction to Gibbs Free Energy 0.177147 Eh
Sum of electronic and zero-point Energies -725.352743 Eh
Sum of electronic and thermal Energies -725.338525 Eh
Sum of electronic and thermal Enthalpies -725.337581 Eh
Sum of electronic and thermal Free Energies -725.393219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3359 -0.6670 1.8275 5.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5510 -76.3317 -79.6215 5.7662 -0.9474 -8.8205

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