GENERAL INFO

Title: 000043658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28161
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: -698.588307239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0925 0.9364 1.3241 1.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7321 -99.6635 -102.9712 -4.0195 -0.3801 -3.8987

JOB |

Energies

Energy Value Units
SCF Done: -698.588319337 Eh
Zero-point correction 0.371212 Eh
Thermal correction to Energy 0.390939 Eh
Thermal correction to Enthalpy 0.391883 Eh
Thermal correction to Gibbs Free Energy 0.319598 Eh
Sum of electronic and zero-point Energies -698.217108 Eh
Sum of electronic and thermal Energies -698.197381 Eh
Sum of electronic and thermal Enthalpies -698.196437 Eh
Sum of electronic and thermal Free Energies -698.268722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2123 0.9637 1.2897 1.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6952 -101.0571 -102.7102 -3.2731 0.1318 -4.0447

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