GENERAL INFO

Title: 000171092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -813.940051592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0320 -1.6462 -1.4725 2.4379

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7130 -104.9155 -119.4850 1.1660 -9.3233 6.0595

JOB |

Energies

Energy Value Units
SCF Done: -813.940029705 Eh
Zero-point correction 0.412081 Eh
Thermal correction to Energy 0.434804 Eh
Thermal correction to Enthalpy 0.435748 Eh
Thermal correction to Gibbs Free Energy 0.355729 Eh
Sum of electronic and zero-point Energies -813.527949 Eh
Sum of electronic and thermal Energies -813.505225 Eh
Sum of electronic and thermal Enthalpies -813.504281 Eh
Sum of electronic and thermal Free Energies -813.584300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9314 1.6967 -1.4824 2.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1022 -105.1398 -119.7598 -0.2880 10.0695 -5.3895

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