GENERAL INFO

Title: 000227896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O2
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: -699.808900850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0600 0.0118 1.5658 1.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5606 -99.5630 -107.6656 -0.0423 -8.7712 -0.0659

JOB |

Energies

Energy Value Units
SCF Done: -699.808896866 Eh
Zero-point correction 0.394453 Eh
Thermal correction to Energy 0.415796 Eh
Thermal correction to Enthalpy 0.416740 Eh
Thermal correction to Gibbs Free Energy 0.340646 Eh
Sum of electronic and zero-point Energies -699.414444 Eh
Sum of electronic and thermal Energies -699.393101 Eh
Sum of electronic and thermal Enthalpies -699.392157 Eh
Sum of electronic and thermal Free Energies -699.468251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0551 0.0170 -1.5690 1.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6614 -99.5630 -107.7702 -0.1244 8.8740 0.0727

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