GENERAL INFO

Title: 000221727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H34O2
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: -817.563643261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4831 -0.5340 1.4987 2.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6402 -115.1285 -124.5658 -1.2744 -8.5408 2.5596

JOB |

Energies

Energy Value Units
SCF Done: -817.563502063 Eh
Zero-point correction 0.477526 Eh
Thermal correction to Energy 0.501948 Eh
Thermal correction to Enthalpy 0.502892 Eh
Thermal correction to Gibbs Free Energy 0.421101 Eh
Sum of electronic and zero-point Energies -817.085976 Eh
Sum of electronic and thermal Energies -817.061555 Eh
Sum of electronic and thermal Enthalpies -817.060610 Eh
Sum of electronic and thermal Free Energies -817.142401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4466 -0.8011 1.4136 2.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3374 -115.5455 -123.6907 1.1366 -8.1038 4.1230

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