GENERAL INFO

Title: 000188708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1186.97635689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1230 -4.7274 -0.7421 5.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0663 -158.2078 -146.2075 13.5648 19.6587 3.0146

JOB |

Energies

Energy Value Units
SCF Done: -1186.97628590 Eh
Zero-point correction 0.373292 Eh
Thermal correction to Energy 0.397286 Eh
Thermal correction to Enthalpy 0.398230 Eh
Thermal correction to Gibbs Free Energy 0.319039 Eh
Sum of electronic and zero-point Energies -1186.602994 Eh
Sum of electronic and thermal Energies -1186.579000 Eh
Sum of electronic and thermal Enthalpies -1186.578056 Eh
Sum of electronic and thermal Free Energies -1186.657247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6558 -5.0588 0.0689 5.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2930 -160.7307 -147.1033 -14.4802 17.9779 -2.9277

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