GENERAL INFO

Title: 000254638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32O2
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: -892.448221450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5619 -2.1516 -2.0060 2.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3344 -133.0275 -129.1786 1.7815 -2.9614 -3.0056

JOB |

Energies

Energy Value Units
SCF Done: -892.448210540 Eh
Zero-point correction 0.475926 Eh
Thermal correction to Energy 0.496110 Eh
Thermal correction to Enthalpy 0.497054 Eh
Thermal correction to Gibbs Free Energy 0.430425 Eh
Sum of electronic and zero-point Energies -891.972285 Eh
Sum of electronic and thermal Energies -891.952101 Eh
Sum of electronic and thermal Enthalpies -891.951156 Eh
Sum of electronic and thermal Free Energies -892.017785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5756 2.1734 1.9784 2.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3099 -133.0699 -129.1766 -1.6680 3.0392 -2.9883

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