GENERAL INFO

Title: 000229719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30O2
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: -891.252690880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5831 0.5224 -0.8196 1.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8945 -129.6781 -129.3964 -0.0811 -2.6874 -6.6893

JOB |

Energies

Energy Value Units
SCF Done: -891.252306324 Eh
Zero-point correction 0.446301 Eh
Thermal correction to Energy 0.468961 Eh
Thermal correction to Enthalpy 0.469905 Eh
Thermal correction to Gibbs Free Energy 0.391563 Eh
Sum of electronic and zero-point Energies -890.806005 Eh
Sum of electronic and thermal Energies -890.783346 Eh
Sum of electronic and thermal Enthalpies -890.782402 Eh
Sum of electronic and thermal Free Energies -890.860743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5791 -0.6698 0.7116 1.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3397 -126.9971 -131.9734 -0.3030 2.7896 -6.2256

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