GENERAL INFO

Title: 000229131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192626
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: -659.295477457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6080 -0.5551 0.4345 1.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7868 -99.2183 -90.9548 -6.0662 2.6100 -3.2263

JOB |

Energies

Energy Value Units
SCF Done: -659.295467738 Eh
Zero-point correction 0.344965 Eh
Thermal correction to Energy 0.363221 Eh
Thermal correction to Enthalpy 0.364166 Eh
Thermal correction to Gibbs Free Energy 0.293870 Eh
Sum of electronic and zero-point Energies -658.950503 Eh
Sum of electronic and thermal Energies -658.932246 Eh
Sum of electronic and thermal Enthalpies -658.931302 Eh
Sum of electronic and thermal Free Energies -659.001597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6135 0.5656 0.3989 1.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7886 -98.9950 -91.2945 -6.1012 -2.2876 3.5046

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