GENERAL INFO

Title: 000192547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -993.167926814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6640 -1.2695 -2.0540 6.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0353 -99.2951 -121.3451 -8.4591 6.6176 -2.7550

JOB |

Energies

Energy Value Units
SCF Done: -993.167867696 Eh
Zero-point correction 0.280875 Eh
Thermal correction to Energy 0.299850 Eh
Thermal correction to Enthalpy 0.300794 Eh
Thermal correction to Gibbs Free Energy 0.231974 Eh
Sum of electronic and zero-point Energies -992.886993 Eh
Sum of electronic and thermal Energies -992.868018 Eh
Sum of electronic and thermal Enthalpies -992.867074 Eh
Sum of electronic and thermal Free Energies -992.935894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5980 1.4734 -2.0954 6.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0663 -100.8861 -119.4742 -8.5067 -7.1883 4.9684

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