GENERAL INFO

Title: 000175155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107190
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: -580.827694149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4217 -2.7784 -0.2696 2.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7907 -83.4576 -80.8959 -3.8385 -0.5055 -3.8182

JOB |

Energies

Energy Value Units
SCF Done: -580.827643632 Eh
Zero-point correction 0.286849 Eh
Thermal correction to Energy 0.303161 Eh
Thermal correction to Enthalpy 0.304105 Eh
Thermal correction to Gibbs Free Energy 0.241020 Eh
Sum of electronic and zero-point Energies -580.540794 Eh
Sum of electronic and thermal Energies -580.524483 Eh
Sum of electronic and thermal Enthalpies -580.523539 Eh
Sum of electronic and thermal Free Energies -580.586623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2865 -2.7647 -0.4925 2.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4354 -83.4008 -81.5563 -3.8231 -0.6471 -4.1307

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