GENERAL INFO

Title: 000109185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85519
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: -698.581038945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2016 2.8186 3.7737 4.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4283 -104.4018 -101.1222 7.1184 -9.6663 -6.5062

JOB |

Energies

Energy Value Units
SCF Done: -698.581034841 Eh
Zero-point correction 0.368630 Eh
Thermal correction to Energy 0.389717 Eh
Thermal correction to Enthalpy 0.390661 Eh
Thermal correction to Gibbs Free Energy 0.315888 Eh
Sum of electronic and zero-point Energies -698.212404 Eh
Sum of electronic and thermal Energies -698.191318 Eh
Sum of electronic and thermal Enthalpies -698.190374 Eh
Sum of electronic and thermal Free Energies -698.265146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1214 2.9104 -3.7068 4.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7333 -105.0921 -101.1847 -6.5805 -10.7036 6.0178

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