GENERAL INFO

Title: 000227565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143095
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: -659.337180249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0125 -0.0567 1.4782 1.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8652 -90.2096 -102.1583 1.5050 2.2033 -0.8425

JOB |

Energies

Energy Value Units
SCF Done: -659.337160639 Eh
Zero-point correction 0.341777 Eh
Thermal correction to Energy 0.360754 Eh
Thermal correction to Enthalpy 0.361699 Eh
Thermal correction to Gibbs Free Energy 0.291359 Eh
Sum of electronic and zero-point Energies -658.995383 Eh
Sum of electronic and thermal Energies -658.976406 Eh
Sum of electronic and thermal Enthalpies -658.975462 Eh
Sum of electronic and thermal Free Energies -659.045801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0192 0.4853 -1.3974 1.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0146 -92.2447 -99.8291 -2.4584 1.9352 4.5406

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