GENERAL INFO

Title: 000094569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61685
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: -582.041822603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7133 -0.8842 -1.4015 2.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7278 -83.9973 -81.6123 2.2611 0.8458 -0.6711

JOB |

Energies

Energy Value Units
SCF Done: -582.041821714 Eh
Zero-point correction 0.311402 Eh
Thermal correction to Energy 0.327142 Eh
Thermal correction to Enthalpy 0.328087 Eh
Thermal correction to Gibbs Free Energy 0.269021 Eh
Sum of electronic and zero-point Energies -581.730420 Eh
Sum of electronic and thermal Energies -581.714679 Eh
Sum of electronic and thermal Enthalpies -581.713735 Eh
Sum of electronic and thermal Free Energies -581.772800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7096 0.8822 1.4073 2.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6431 -84.0436 -81.6096 -2.2353 -0.8971 -0.6952

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