GENERAL INFO

Title: 000176146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -698.595034567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7065 -0.8524 -0.5687 1.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5952 -94.9906 -101.6348 5.0314 4.2606 -4.8787

JOB |

Energies

Energy Value Units
SCF Done: -698.595099006 Eh
Zero-point correction 0.371553 Eh
Thermal correction to Energy 0.391814 Eh
Thermal correction to Enthalpy 0.392758 Eh
Thermal correction to Gibbs Free Energy 0.319629 Eh
Sum of electronic and zero-point Energies -698.223546 Eh
Sum of electronic and thermal Energies -698.203285 Eh
Sum of electronic and thermal Enthalpies -698.202341 Eh
Sum of electronic and thermal Free Energies -698.275470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7020 -0.5892 0.8472 1.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0787 -92.5506 -104.1735 -3.2562 6.0701 1.3353

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