GENERAL INFO

Title: 000065428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -659.347347170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9225 1.0488 -0.2359 1.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1373 -88.4930 -97.2390 -3.4283 -2.3265 -0.3071

JOB |

Energies

Energy Value Units
SCF Done: -659.347334023 Eh
Zero-point correction 0.346743 Eh
Thermal correction to Energy 0.362920 Eh
Thermal correction to Enthalpy 0.363864 Eh
Thermal correction to Gibbs Free Energy 0.306347 Eh
Sum of electronic and zero-point Energies -659.000591 Eh
Sum of electronic and thermal Energies -658.984414 Eh
Sum of electronic and thermal Enthalpies -658.983470 Eh
Sum of electronic and thermal Free Energies -659.040988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9183 1.0445 0.2688 1.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3331 -88.4830 -97.0752 3.4406 -2.5539 0.1863

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