GENERAL INFO

Title: 000122287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -774.663709480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6952 -0.1910 0.9788 1.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5028 -100.5259 -113.1934 -7.1721 1.9101 3.5196

JOB |

Energies

Energy Value Units
SCF Done: -774.663589635 Eh
Zero-point correction 0.379000 Eh
Thermal correction to Energy 0.400429 Eh
Thermal correction to Enthalpy 0.401373 Eh
Thermal correction to Gibbs Free Energy 0.326183 Eh
Sum of electronic and zero-point Energies -774.284590 Eh
Sum of electronic and thermal Energies -774.263161 Eh
Sum of electronic and thermal Enthalpies -774.262216 Eh
Sum of electronic and thermal Free Energies -774.337407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6178 -0.5218 -0.9882 1.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6929 -96.9365 -113.3282 0.8104 -3.0893 2.1321

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