GENERAL INFO

Title: 000014913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9061
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: -698.520570169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5731 -0.7897 -2.5738 2.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5413 -105.2554 -103.5255 4.5205 -7.1820 0.2112

JOB |

Energies

Energy Value Units
SCF Done: -698.520468929 Eh
Zero-point correction 0.368591 Eh
Thermal correction to Energy 0.389949 Eh
Thermal correction to Enthalpy 0.390893 Eh
Thermal correction to Gibbs Free Energy 0.317182 Eh
Sum of electronic and zero-point Energies -698.151878 Eh
Sum of electronic and thermal Energies -698.130520 Eh
Sum of electronic and thermal Enthalpies -698.129576 Eh
Sum of electronic and thermal Free Energies -698.203287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3700 -0.8741 -2.5834 2.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1339 -105.6137 -102.1789 3.9589 -7.8539 0.3213

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