GENERAL INFO

Title: 000108877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -623.379075224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6653 -1.5905 1.3222 2.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3898 -91.9717 -95.0632 -10.0874 7.8750 2.7031

JOB |

Energies

Energy Value Units
SCF Done: -623.379073044 Eh
Zero-point correction 0.367573 Eh
Thermal correction to Energy 0.387426 Eh
Thermal correction to Enthalpy 0.388370 Eh
Thermal correction to Gibbs Free Energy 0.315897 Eh
Sum of electronic and zero-point Energies -623.011500 Eh
Sum of electronic and thermal Energies -622.991647 Eh
Sum of electronic and thermal Enthalpies -622.990703 Eh
Sum of electronic and thermal Free Energies -623.063176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6297 -1.6007 1.3274 2.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7607 -92.0168 -95.5253 -9.8465 7.7823 3.0336

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