GENERAL INFO

Title: 000208862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -779.468716387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5705 2.3298 -0.9522 2.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8484 -115.8188 -115.0999 -2.0196 1.5564 0.3683

JOB |

Energies

Energy Value Units
SCF Done: -779.468644763 Eh
Zero-point correction 0.471410 Eh
Thermal correction to Energy 0.495284 Eh
Thermal correction to Enthalpy 0.496228 Eh
Thermal correction to Gibbs Free Energy 0.414443 Eh
Sum of electronic and zero-point Energies -778.997235 Eh
Sum of electronic and thermal Energies -778.973361 Eh
Sum of electronic and thermal Enthalpies -778.972417 Eh
Sum of electronic and thermal Free Energies -779.054202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2792 0.7682 -0.9343 2.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4049 -111.9467 -115.1273 -0.5779 1.0288 -0.9951

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