GENERAL INFO

Title: 000274504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O9
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: -1217.48001668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9684 2.4684 -0.8897 5.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6552 -159.0832 -154.9906 -13.1817 31.2656 -14.6372

JOB |

Energies

Energy Value Units
SCF Done: -1217.47997674 Eh
Zero-point correction 0.267525 Eh
Thermal correction to Energy 0.288800 Eh
Thermal correction to Enthalpy 0.289744 Eh
Thermal correction to Gibbs Free Energy 0.211904 Eh
Sum of electronic and zero-point Energies -1217.212452 Eh
Sum of electronic and thermal Energies -1217.191177 Eh
Sum of electronic and thermal Enthalpies -1217.190233 Eh
Sum of electronic and thermal Free Energies -1217.268072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0688 2.3869 -0.4282 5.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4590 -167.5272 -132.2442 -0.8542 34.5851 -9.6207

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