GENERAL INFO

Title: 000054734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34651
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: -812.777761610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1645 0.9177 -1.5975 1.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0175 -112.3571 -118.5873 -2.4566 2.7699 4.5349

JOB |

Energies

Energy Value Units
SCF Done: -812.777728737 Eh
Zero-point correction 0.389837 Eh
Thermal correction to Energy 0.410529 Eh
Thermal correction to Enthalpy 0.411473 Eh
Thermal correction to Gibbs Free Energy 0.338393 Eh
Sum of electronic and zero-point Energies -812.387892 Eh
Sum of electronic and thermal Energies -812.367200 Eh
Sum of electronic and thermal Enthalpies -812.366256 Eh
Sum of electronic and thermal Free Energies -812.439335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8267 0.1882 -1.6444 1.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6855 -111.5815 -117.4827 3.2247 4.9477 -2.5458

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