GENERAL INFO

Title: 000228320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O
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: -584.205156370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1250 -3.1864 -1.8560 3.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4689 -101.6907 -89.6874 -0.6158 -0.3646 -6.3997

JOB |

Energies

Energy Value Units
SCF Done: -584.205145152 Eh
Zero-point correction 0.341638 Eh
Thermal correction to Energy 0.358251 Eh
Thermal correction to Enthalpy 0.359195 Eh
Thermal correction to Gibbs Free Energy 0.298340 Eh
Sum of electronic and zero-point Energies -583.863507 Eh
Sum of electronic and thermal Energies -583.846894 Eh
Sum of electronic and thermal Enthalpies -583.845950 Eh
Sum of electronic and thermal Free Energies -583.906806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1091 -3.1635 1.8960 3.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4624 -101.9660 -89.8596 0.5133 -0.3338 6.6885

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