GENERAL INFO

Title: 000087981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 O 1
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: -738.809581015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9406 -1.7875 0.1246 2.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5938 -115.7702 -115.8201 1.6212 0.4220 0.0365

JOB |

Energies

Energy Value Units
SCF Done: -738.809589702 Eh
Zero-point correction 0.405609 Eh
Thermal correction to Energy 0.427174 Eh
Thermal correction to Enthalpy 0.428118 Eh
Thermal correction to Gibbs Free Energy 0.357851 Eh
Sum of electronic and zero-point Energies -738.403980 Eh
Sum of electronic and thermal Energies -738.382416 Eh
Sum of electronic and thermal Enthalpies -738.381472 Eh
Sum of electronic and thermal Free Energies -738.451739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9450 1.7876 0.0439 2.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5055 -115.8562 -115.8385 -1.5845 -0.1378 -0.0788

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