GENERAL INFO

Title: 000249819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O
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: -580.622191500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2919 -1.3741 0.4546 1.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6192 -86.7124 -81.8868 1.8714 -1.3559 -0.9727

JOB |

Energies

Energy Value Units
SCF Done: -580.622195458 Eh
Zero-point correction 0.277264 Eh
Thermal correction to Energy 0.290412 Eh
Thermal correction to Enthalpy 0.291356 Eh
Thermal correction to Gibbs Free Energy 0.238189 Eh
Sum of electronic and zero-point Energies -580.344931 Eh
Sum of electronic and thermal Energies -580.331783 Eh
Sum of electronic and thermal Enthalpies -580.330839 Eh
Sum of electronic and thermal Free Energies -580.384007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2915 1.3335 -0.5624 1.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5452 -86.8896 -81.7428 -1.5899 1.4265 -0.5863

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