GENERAL INFO

Title: 000236676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136213
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: -887.897076153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5106 1.5824 0.0932 2.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2125 -118.0318 -122.3703 -11.3128 -2.3118 -0.2064

JOB |

Energies

Energy Value Units
SCF Done: -887.897078227 Eh
Zero-point correction 0.393776 Eh
Thermal correction to Energy 0.415450 Eh
Thermal correction to Enthalpy 0.416394 Eh
Thermal correction to Gibbs Free Energy 0.342860 Eh
Sum of electronic and zero-point Energies -887.503302 Eh
Sum of electronic and thermal Energies -887.481628 Eh
Sum of electronic and thermal Enthalpies -887.480684 Eh
Sum of electronic and thermal Free Energies -887.554218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4959 -1.6030 0.1281 2.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6121 -118.3285 -122.4081 -11.4035 2.2988 0.2675

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