GENERAL INFO

Title: 000263406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O3
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: -962.802492222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3039 0.4060 4.4373 4.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3768 -117.2103 -140.9982 -2.3921 5.8024 -0.3067

JOB |

Energies

Energy Value Units
SCF Done: -962.802479533 Eh
Zero-point correction 0.383475 Eh
Thermal correction to Energy 0.405958 Eh
Thermal correction to Enthalpy 0.406903 Eh
Thermal correction to Gibbs Free Energy 0.330167 Eh
Sum of electronic and zero-point Energies -962.419005 Eh
Sum of electronic and thermal Energies -962.396521 Eh
Sum of electronic and thermal Enthalpies -962.395577 Eh
Sum of electronic and thermal Free Energies -962.472312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1473 -0.0519 -4.4629 4.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6144 -117.4801 -139.4583 2.9645 -6.3782 1.8145

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