GENERAL INFO

Title: 000249561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O2
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: -659.320608696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0520 1.5872 0.2129 2.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1729 -93.7596 -91.2065 -6.2625 -5.6678 -2.3634

JOB |

Energies

Energy Value Units
SCF Done: -659.320354879 Eh
Zero-point correction 0.346557 Eh
Thermal correction to Energy 0.363507 Eh
Thermal correction to Enthalpy 0.364451 Eh
Thermal correction to Gibbs Free Energy 0.300560 Eh
Sum of electronic and zero-point Energies -658.973798 Eh
Sum of electronic and thermal Energies -658.956848 Eh
Sum of electronic and thermal Enthalpies -658.955904 Eh
Sum of electronic and thermal Free Energies -659.019795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0792 -1.5648 -0.0477 2.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2972 -94.0477 -90.4905 -6.6894 4.5213 1.7080

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