GENERAL INFO

Title: 000112971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -579.661335537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1252 2.9936 0.1940 5.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6734 -79.8121 -77.1757 -11.3742 -0.8639 0.1012

JOB |

Energies

Energy Value Units
SCF Done: -579.661378177 Eh
Zero-point correction 0.271983 Eh
Thermal correction to Energy 0.284417 Eh
Thermal correction to Enthalpy 0.285361 Eh
Thermal correction to Gibbs Free Energy 0.232745 Eh
Sum of electronic and zero-point Energies -579.389396 Eh
Sum of electronic and thermal Energies -579.376962 Eh
Sum of electronic and thermal Enthalpies -579.376017 Eh
Sum of electronic and thermal Free Energies -579.428634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0777 3.0786 -0.0724 5.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8281 -80.3045 -77.1740 12.0462 -0.2725 -0.3001

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