GENERAL INFO

Title: 000006785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3362
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: -993.224623981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2663 -0.5793 2.5898 4.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0861 -98.9877 -121.7157 -5.7008 -5.8793 0.0892

JOB |

Energies

Energy Value Units
SCF Done: -993.224603418 Eh
Zero-point correction 0.277309 Eh
Thermal correction to Energy 0.298252 Eh
Thermal correction to Enthalpy 0.299196 Eh
Thermal correction to Gibbs Free Energy 0.222883 Eh
Sum of electronic and zero-point Energies -992.947294 Eh
Sum of electronic and thermal Energies -992.926351 Eh
Sum of electronic and thermal Enthalpies -992.925407 Eh
Sum of electronic and thermal Free Energies -993.001720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3636 0.2868 2.5123 4.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3680 -99.6785 -121.9763 -5.4835 6.9655 0.8476

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