GENERAL INFO

Title: 000192694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 9
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: -1219.79913427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5656 -0.9839 0.6175 1.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8345 -126.9412 -136.9576 -21.0211 3.3643 22.2206

JOB |

Energies

Energy Value Units
SCF Done: -1219.79905616 Eh
Zero-point correction 0.312999 Eh
Thermal correction to Energy 0.336665 Eh
Thermal correction to Enthalpy 0.337610 Eh
Thermal correction to Gibbs Free Energy 0.257353 Eh
Sum of electronic and zero-point Energies -1219.486057 Eh
Sum of electronic and thermal Energies -1219.462391 Eh
Sum of electronic and thermal Enthalpies -1219.461447 Eh
Sum of electronic and thermal Free Energies -1219.541703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3783 -0.8170 0.9277 1.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1956 -107.6072 -149.2076 -11.9395 13.0499 11.1068

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