GENERAL INFO

Title: 000140356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -580.751026997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9038 1.0820 -1.9183 2.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5673 -78.5462 -80.7690 -2.8078 2.8867 -1.5601

JOB |

Energies

Energy Value Units
SCF Done: -580.751027396 Eh
Zero-point correction 0.285652 Eh
Thermal correction to Energy 0.302186 Eh
Thermal correction to Enthalpy 0.303130 Eh
Thermal correction to Gibbs Free Energy 0.239558 Eh
Sum of electronic and zero-point Energies -580.465376 Eh
Sum of electronic and thermal Energies -580.448841 Eh
Sum of electronic and thermal Enthalpies -580.447897 Eh
Sum of electronic and thermal Free Energies -580.511470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8600 1.1783 -1.8814 2.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3893 -78.8032 -80.6684 -2.5604 2.8254 -1.3155

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