GENERAL INFO

Title: 000112488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88046
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: -659.343492018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8684 0.7860 -0.4134 1.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3313 -98.3765 -92.8156 -4.9044 1.5243 -0.1286

JOB |

Energies

Energy Value Units
SCF Done: -659.343410661 Eh
Zero-point correction 0.346695 Eh
Thermal correction to Energy 0.363284 Eh
Thermal correction to Enthalpy 0.364228 Eh
Thermal correction to Gibbs Free Energy 0.302218 Eh
Sum of electronic and zero-point Energies -658.996716 Eh
Sum of electronic and thermal Energies -658.980127 Eh
Sum of electronic and thermal Enthalpies -658.979183 Eh
Sum of electronic and thermal Free Energies -659.041192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8659 0.8229 0.3412 1.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3186 -98.3443 -92.8645 5.0392 1.1183 0.6601

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