GENERAL INFO

Title: 000225729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134384
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: -962.821944075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5307 -0.3978 -0.9038 3.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6024 -129.5969 -130.8140 -11.3499 2.5652 0.1444

JOB |

Energies

Energy Value Units
SCF Done: -962.821932185 Eh
Zero-point correction 0.387753 Eh
Thermal correction to Energy 0.407781 Eh
Thermal correction to Enthalpy 0.408725 Eh
Thermal correction to Gibbs Free Energy 0.340359 Eh
Sum of electronic and zero-point Energies -962.434179 Eh
Sum of electronic and thermal Energies -962.414151 Eh
Sum of electronic and thermal Enthalpies -962.413207 Eh
Sum of electronic and thermal Free Energies -962.481573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5309 -0.4362 -0.8853 3.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3401 -129.5590 -130.7849 -11.0783 2.7937 0.0463

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