GENERAL INFO

Title: 000089706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 1
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: -505.670994767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3759 3.0794 -0.1226 3.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9274 -80.0282 -76.4156 -11.2465 2.9356 -0.3973

JOB |

Energies

Energy Value Units
SCF Done: -505.671063545 Eh
Zero-point correction 0.283489 Eh
Thermal correction to Energy 0.298751 Eh
Thermal correction to Enthalpy 0.299696 Eh
Thermal correction to Gibbs Free Energy 0.239115 Eh
Sum of electronic and zero-point Energies -505.387574 Eh
Sum of electronic and thermal Energies -505.372312 Eh
Sum of electronic and thermal Enthalpies -505.371368 Eh
Sum of electronic and thermal Free Energies -505.431948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4238 -2.9858 -0.7378 3.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3838 -80.3898 -76.5119 -10.9000 -5.2377 -0.5723

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