GENERAL INFO

Title: 000116870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 1
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: -699.561716166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5133 -1.5160 0.1782 1.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0173 -106.5572 -108.8223 4.5788 -0.0680 0.1621

JOB |

Energies

Energy Value Units
SCF Done: -699.561736295 Eh
Zero-point correction 0.378140 Eh
Thermal correction to Energy 0.398331 Eh
Thermal correction to Enthalpy 0.399275 Eh
Thermal correction to Gibbs Free Energy 0.332156 Eh
Sum of electronic and zero-point Energies -699.183596 Eh
Sum of electronic and thermal Energies -699.163405 Eh
Sum of electronic and thermal Enthalpies -699.162461 Eh
Sum of electronic and thermal Free Energies -699.229581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4816 -1.5342 -0.0785 1.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1755 -106.4671 -108.7784 -4.7714 -0.2551 -0.0680

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