GENERAL INFO

Title: 000262644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168296
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: -966.381998299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2815 1.7965 -5.2362 5.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1899 -132.2406 -136.2614 -4.0072 -5.9411 -0.7721

JOB |

Energies

Energy Value Units
SCF Done: -966.381958786 Eh
Zero-point correction 0.448529 Eh
Thermal correction to Energy 0.474613 Eh
Thermal correction to Enthalpy 0.475558 Eh
Thermal correction to Gibbs Free Energy 0.384754 Eh
Sum of electronic and zero-point Energies -965.933430 Eh
Sum of electronic and thermal Energies -965.907345 Eh
Sum of electronic and thermal Enthalpies -965.906401 Eh
Sum of electronic and thermal Free Energies -965.997205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1941 2.0146 -5.1604 5.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8891 -132.4974 -136.6741 -2.9194 -5.3035 -0.8691

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