GENERAL INFO

Title: 000079486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51318
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: -582.017987074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0681 0.3773 0.3642 1.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3047 -86.5479 -80.4864 5.7177 2.3729 2.1760

JOB |

Energies

Energy Value Units
SCF Done: -582.017986686 Eh
Zero-point correction 0.312508 Eh
Thermal correction to Energy 0.328480 Eh
Thermal correction to Enthalpy 0.329424 Eh
Thermal correction to Gibbs Free Energy 0.266017 Eh
Sum of electronic and zero-point Energies -581.705479 Eh
Sum of electronic and thermal Energies -581.689507 Eh
Sum of electronic and thermal Enthalpies -581.688562 Eh
Sum of electronic and thermal Free Energies -581.751970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0719 0.3713 0.3594 1.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0579 -86.6256 -80.5048 5.6769 2.3558 2.0747

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