GENERAL INFO

Title: 000231044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O
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: -504.501760502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3885 -0.6645 0.2201 1.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5806 -76.3172 -73.6679 3.3058 -0.9211 0.1194

JOB |

Energies

Energy Value Units
SCF Done: -504.501742921 Eh
Zero-point correction 0.268894 Eh
Thermal correction to Energy 0.279232 Eh
Thermal correction to Enthalpy 0.280176 Eh
Thermal correction to Gibbs Free Energy 0.234274 Eh
Sum of electronic and zero-point Energies -504.232849 Eh
Sum of electronic and thermal Energies -504.222511 Eh
Sum of electronic and thermal Enthalpies -504.221567 Eh
Sum of electronic and thermal Free Energies -504.267469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3858 -0.6787 0.1903 1.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5301 -76.3292 -73.6610 3.2838 -0.7886 0.0054

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