GENERAL INFO

Title: 000239887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O3
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: -887.873157065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0960 0.4361 -1.2877 2.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3068 -120.1901 -122.3426 3.9059 3.9323 -5.2360

JOB |

Energies

Energy Value Units
SCF Done: -887.873227234 Eh
Zero-point correction 0.395619 Eh
Thermal correction to Energy 0.417088 Eh
Thermal correction to Enthalpy 0.418033 Eh
Thermal correction to Gibbs Free Energy 0.344408 Eh
Sum of electronic and zero-point Energies -887.477608 Eh
Sum of electronic and thermal Energies -887.456139 Eh
Sum of electronic and thermal Enthalpies -887.455195 Eh
Sum of electronic and thermal Free Energies -887.528819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0780 1.0884 0.8575 2.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9583 -116.0920 -126.5905 -0.8598 5.3916 1.0354

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