GENERAL INFO

Title: 000088984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 O 2
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: -816.336916082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0862 1.5210 -0.0134 1.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7728 -124.2131 -119.4266 -16.4065 0.1966 -0.0553

JOB |

Energies

Energy Value Units
SCF Done: -816.336916335 Eh
Zero-point correction 0.455510 Eh
Thermal correction to Energy 0.480275 Eh
Thermal correction to Enthalpy 0.481220 Eh
Thermal correction to Gibbs Free Energy 0.396151 Eh
Sum of electronic and zero-point Energies -815.881406 Eh
Sum of electronic and thermal Energies -815.856641 Eh
Sum of electronic and thermal Enthalpies -815.855697 Eh
Sum of electronic and thermal Free Energies -815.940765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0855 -1.5215 -0.0005 1.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2505 -124.2422 -119.4286 -16.7598 -0.0478 0.0355

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