GENERAL INFO

Title: 000227757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O9
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: -1221.07170325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5733 -2.2332 -2.0867 3.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3944 -130.3914 -132.9959 11.2892 11.4412 15.7383

JOB |

Energies

Energy Value Units
SCF Done: -1221.07160646 Eh
Zero-point correction 0.332103 Eh
Thermal correction to Energy 0.358385 Eh
Thermal correction to Enthalpy 0.359329 Eh
Thermal correction to Gibbs Free Energy 0.268973 Eh
Sum of electronic and zero-point Energies -1220.739504 Eh
Sum of electronic and thermal Energies -1220.713222 Eh
Sum of electronic and thermal Enthalpies -1220.712277 Eh
Sum of electronic and thermal Free Energies -1220.802633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6102 -0.2195 -2.2262 3.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5143 -128.2680 -133.0171 -9.6958 7.2769 -18.1158

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