GENERAL INFO

Title: 000017234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11863
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: -816.342802501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3014 1.9342 -0.0044 2.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9623 -124.8154 -119.1529 -15.8276 0.0606 -0.0181

JOB |

Energies

Energy Value Units
SCF Done: -816.342804250 Eh
Zero-point correction 0.455081 Eh
Thermal correction to Energy 0.479967 Eh
Thermal correction to Enthalpy 0.480912 Eh
Thermal correction to Gibbs Free Energy 0.395655 Eh
Sum of electronic and zero-point Energies -815.887723 Eh
Sum of electronic and thermal Energies -815.862837 Eh
Sum of electronic and thermal Enthalpies -815.861893 Eh
Sum of electronic and thermal Free Energies -815.947149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2958 1.9379 0.0025 2.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3918 -124.9553 -119.1532 -16.2392 0.0054 -0.0216

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