GENERAL INFO

Title: 000144299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77320
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: -579.638236931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -4.1823 0.0000 4.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7100 -85.7486 -84.4755 0.0094 -4.4281 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -579.638241792 Eh
Zero-point correction 0.265970 Eh
Thermal correction to Energy 0.280548 Eh
Thermal correction to Enthalpy 0.281493 Eh
Thermal correction to Gibbs Free Energy 0.226401 Eh
Sum of electronic and zero-point Energies -579.372272 Eh
Sum of electronic and thermal Energies -579.357693 Eh
Sum of electronic and thermal Enthalpies -579.356749 Eh
Sum of electronic and thermal Free Energies -579.411841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 4.1827 0.0002 4.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8972 -86.4036 -84.2888 0.0105 4.6460 -0.0047

Report data Creative Commons License
This HTML file Creative Commons License