GENERAL INFO

Title: 000188481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 5
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: -1113.10015920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2177 3.1858 -2.8450 6.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5516 -135.5540 -145.6984 25.6725 10.4709 -6.0348

JOB |

Energies

Energy Value Units
SCF Done: -1113.10016019 Eh
Zero-point correction 0.389317 Eh
Thermal correction to Energy 0.414553 Eh
Thermal correction to Enthalpy 0.415498 Eh
Thermal correction to Gibbs Free Energy 0.332828 Eh
Sum of electronic and zero-point Energies -1112.710843 Eh
Sum of electronic and thermal Energies -1112.685607 Eh
Sum of electronic and thermal Enthalpies -1112.684663 Eh
Sum of electronic and thermal Free Energies -1112.767332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0487 -2.7862 3.4935 6.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6880 -136.5108 -143.7679 -27.6937 -5.9325 -5.2097

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