GENERAL INFO

Title: 000250153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30O3
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: -966.392539028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2602 -0.3737 0.7984 1.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9294 -139.5840 -129.6145 -5.5563 7.6819 -3.2237

JOB |

Energies

Energy Value Units
SCF Done: -966.392530136 Eh
Zero-point correction 0.451202 Eh
Thermal correction to Energy 0.474846 Eh
Thermal correction to Enthalpy 0.475791 Eh
Thermal correction to Gibbs Free Energy 0.395918 Eh
Sum of electronic and zero-point Energies -965.941328 Eh
Sum of electronic and thermal Energies -965.917684 Eh
Sum of electronic and thermal Enthalpies -965.916740 Eh
Sum of electronic and thermal Free Energies -965.996612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2549 0.2147 -0.8615 1.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9393 -140.4305 -128.9899 4.4830 -8.5037 -1.0922

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