GENERAL INFO

Title: 000291372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O6
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: -1109.69935406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2229 -0.0551 -1.7804 1.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4353 -133.5537 -125.9608 11.3115 0.0233 -0.2738

JOB |

Energies

Energy Value Units
SCF Done: -1109.69933621 Eh
Zero-point correction 0.338473 Eh
Thermal correction to Energy 0.362796 Eh
Thermal correction to Enthalpy 0.363740 Eh
Thermal correction to Gibbs Free Energy 0.281809 Eh
Sum of electronic and zero-point Energies -1109.360863 Eh
Sum of electronic and thermal Energies -1109.336540 Eh
Sum of electronic and thermal Enthalpies -1109.335596 Eh
Sum of electronic and thermal Free Energies -1109.417528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1421 0.0548 1.7888 1.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0952 -123.9283 -126.6000 -11.0794 -0.2915 0.0883

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