GENERAL INFO

Title: 000113592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 1
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: -660.284214823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9751 0.4760 -2.9079 3.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5234 -97.3087 -101.8319 -0.3360 -6.5690 -2.8561

JOB |

Energies

Energy Value Units
SCF Done: -660.284228353 Eh
Zero-point correction 0.351858 Eh
Thermal correction to Energy 0.369244 Eh
Thermal correction to Enthalpy 0.370188 Eh
Thermal correction to Gibbs Free Energy 0.308845 Eh
Sum of electronic and zero-point Energies -659.932371 Eh
Sum of electronic and thermal Energies -659.914984 Eh
Sum of electronic and thermal Enthalpies -659.914040 Eh
Sum of electronic and thermal Free Energies -659.975384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9274 0.4342 2.9300 3.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3347 -97.4095 -102.1132 0.3477 -6.6079 2.8652

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