GENERAL INFO

Title: 000005407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 3
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: -962.826035252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9833 -0.9462 2.5502 4.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6357 -119.7768 -135.6131 5.8076 -27.2459 0.7847

JOB |

Energies

Energy Value Units
SCF Done: -962.825995013 Eh
Zero-point correction 0.388754 Eh
Thermal correction to Energy 0.408384 Eh
Thermal correction to Enthalpy 0.409328 Eh
Thermal correction to Gibbs Free Energy 0.341698 Eh
Sum of electronic and zero-point Energies -962.437241 Eh
Sum of electronic and thermal Energies -962.417611 Eh
Sum of electronic and thermal Enthalpies -962.416667 Eh
Sum of electronic and thermal Free Energies -962.484297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9959 0.8816 -2.5582 4.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8787 -119.7401 -135.9542 -4.9439 27.4351 0.3754

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