GENERAL INFO

Title: 000008347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -812.747344588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5026 -0.7458 -0.0566 2.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1197 -113.5945 -110.2145 -7.3766 0.5842 -1.8984

JOB |

Energies

Energy Value Units
SCF Done: -812.747284401 Eh
Zero-point correction 0.389115 Eh
Thermal correction to Energy 0.410530 Eh
Thermal correction to Enthalpy 0.411474 Eh
Thermal correction to Gibbs Free Energy 0.337709 Eh
Sum of electronic and zero-point Energies -812.358170 Eh
Sum of electronic and thermal Energies -812.336754 Eh
Sum of electronic and thermal Enthalpies -812.335810 Eh
Sum of electronic and thermal Free Energies -812.409575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4741 -0.8198 -0.1574 2.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5580 -113.6335 -110.7765 -7.9591 -0.2978 -2.2908

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