GENERAL INFO

Title: 000118945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -582.040613697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3297 1.0585 0.4537 2.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9436 -85.8209 -81.2827 -9.9166 -2.8790 -1.4056

JOB |

Energies

Energy Value Units
SCF Done: -582.040603408 Eh
Zero-point correction 0.310709 Eh
Thermal correction to Energy 0.327667 Eh
Thermal correction to Enthalpy 0.328611 Eh
Thermal correction to Gibbs Free Energy 0.263235 Eh
Sum of electronic and zero-point Energies -581.729894 Eh
Sum of electronic and thermal Energies -581.712936 Eh
Sum of electronic and thermal Enthalpies -581.711992 Eh
Sum of electronic and thermal Free Energies -581.777368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3288 1.0452 -0.4876 2.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4462 -85.7338 -81.3725 9.9388 -3.2399 1.5411

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