GENERAL INFO

Title: 000094568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61679
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: -580.830158628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6704 -1.4656 -0.1018 1.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0910 -85.8438 -82.3291 2.9206 0.1633 -0.3365

JOB |

Energies

Energy Value Units
SCF Done: -580.830164804 Eh
Zero-point correction 0.285758 Eh
Thermal correction to Energy 0.302342 Eh
Thermal correction to Enthalpy 0.303286 Eh
Thermal correction to Gibbs Free Energy 0.239494 Eh
Sum of electronic and zero-point Energies -580.544406 Eh
Sum of electronic and thermal Energies -580.527823 Eh
Sum of electronic and thermal Enthalpies -580.526879 Eh
Sum of electronic and thermal Free Energies -580.590670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6791 -1.4651 0.0129 1.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3215 -85.7816 -82.3001 3.1802 0.0135 0.0247

Report data Creative Commons License
This HTML file Creative Commons License