GENERAL INFO

Title: 000034747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26957
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: -725.586259170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0086 -1.2630 -0.6659 1.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7818 -77.8029 -83.5606 0.4529 3.6594 -5.7738

JOB |

Energies

Energy Value Units
SCF Done: -725.586212018 Eh
Zero-point correction 0.215211 Eh
Thermal correction to Energy 0.230229 Eh
Thermal correction to Enthalpy 0.231173 Eh
Thermal correction to Gibbs Free Energy 0.172700 Eh
Sum of electronic and zero-point Energies -725.371001 Eh
Sum of electronic and thermal Energies -725.355983 Eh
Sum of electronic and thermal Enthalpies -725.355039 Eh
Sum of electronic and thermal Free Energies -725.413512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0482 0.7681 1.2024 1.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9869 -74.4902 -86.8392 1.6449 -3.3251 -0.6326

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