GENERAL INFO

Title: 000236301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O2
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: -811.536086230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9278 0.5438 1.0699 2.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4140 -112.4580 -117.8546 -0.8871 2.7033 -4.9301

JOB |

Energies

Energy Value Units
SCF Done: -811.536075126 Eh
Zero-point correction 0.368082 Eh
Thermal correction to Energy 0.387750 Eh
Thermal correction to Enthalpy 0.388694 Eh
Thermal correction to Gibbs Free Energy 0.319529 Eh
Sum of electronic and zero-point Energies -811.167993 Eh
Sum of electronic and thermal Energies -811.148325 Eh
Sum of electronic and thermal Enthalpies -811.147381 Eh
Sum of electronic and thermal Free Energies -811.216546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9553 0.5029 -1.0392 2.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3157 -111.9878 -118.4318 1.2033 1.8635 4.5705

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