GENERAL INFO

Title: 000222339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O2
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: -582.056274832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4352 0.6081 -1.6670 1.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8834 -79.4200 -87.8802 -3.6040 -0.3894 2.6887

JOB |

Energies

Energy Value Units
SCF Done: -582.056270786 Eh
Zero-point correction 0.310393 Eh
Thermal correction to Energy 0.327752 Eh
Thermal correction to Enthalpy 0.328696 Eh
Thermal correction to Gibbs Free Energy 0.262272 Eh
Sum of electronic and zero-point Energies -581.745878 Eh
Sum of electronic and thermal Energies -581.728519 Eh
Sum of electronic and thermal Enthalpies -581.727575 Eh
Sum of electronic and thermal Free Energies -581.793999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4268 -0.5953 -1.6738 1.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8346 -79.4848 -87.9642 -3.5670 0.3216 -2.6706

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