GENERAL INFO

Title: 000076066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47587
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: -816.338215661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4367 -1.4078 -0.9236 1.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7321 -128.9024 -121.4341 2.9189 5.9421 -4.2381

JOB |

Energies

Energy Value Units
SCF Done: -816.338129587 Eh
Zero-point correction 0.455527 Eh
Thermal correction to Energy 0.479223 Eh
Thermal correction to Enthalpy 0.480167 Eh
Thermal correction to Gibbs Free Energy 0.398924 Eh
Sum of electronic and zero-point Energies -815.882603 Eh
Sum of electronic and thermal Energies -815.858906 Eh
Sum of electronic and thermal Enthalpies -815.857962 Eh
Sum of electronic and thermal Free Energies -815.939206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3906 -1.4827 0.8219 1.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9979 -129.4355 -120.6428 -3.9510 5.9937 3.4259

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