GENERAL INFO

Title: 000152201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 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: -817.561157109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0363 0.7110 -1.1455 1.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3779 -119.7575 -124.7874 0.0633 2.7687 0.5908

JOB |

Energies

Energy Value Units
SCF Done: -817.561156012 Eh
Zero-point correction 0.479550 Eh
Thermal correction to Energy 0.503986 Eh
Thermal correction to Enthalpy 0.504930 Eh
Thermal correction to Gibbs Free Energy 0.421426 Eh
Sum of electronic and zero-point Energies -817.081606 Eh
Sum of electronic and thermal Energies -817.057170 Eh
Sum of electronic and thermal Enthalpies -817.056226 Eh
Sum of electronic and thermal Free Energies -817.139730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0368 0.7827 -1.0978 1.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4480 -119.8015 -124.6886 -0.1246 2.8710 0.9390

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