GENERAL INFO

Title: 000017258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11847
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: -580.831516867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0355 1.5317 0.0238 1.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9945 -84.5100 -81.0724 -10.4097 -0.1982 -0.0216

JOB |

Energies

Energy Value Units
SCF Done: -580.831518406 Eh
Zero-point correction 0.288037 Eh
Thermal correction to Energy 0.304486 Eh
Thermal correction to Enthalpy 0.305431 Eh
Thermal correction to Gibbs Free Energy 0.241631 Eh
Sum of electronic and zero-point Energies -580.543481 Eh
Sum of electronic and thermal Energies -580.527032 Eh
Sum of electronic and thermal Enthalpies -580.526088 Eh
Sum of electronic and thermal Free Energies -580.589887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0355 -1.5319 -0.0012 1.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3815 -84.5244 -81.0727 10.7030 0.0197 0.0103

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