GENERAL INFO

Title: 000089392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58098
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: -581.996431560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0322 0.8871 2.0551 2.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3813 -82.4564 -80.7641 1.5436 4.4456 0.8297

JOB |

Energies

Energy Value Units
SCF Done: -581.996436440 Eh
Zero-point correction 0.308890 Eh
Thermal correction to Energy 0.326337 Eh
Thermal correction to Enthalpy 0.327281 Eh
Thermal correction to Gibbs Free Energy 0.261468 Eh
Sum of electronic and zero-point Energies -581.687547 Eh
Sum of electronic and thermal Energies -581.670099 Eh
Sum of electronic and thermal Enthalpies -581.669155 Eh
Sum of electronic and thermal Free Energies -581.734968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0233 1.0068 2.0038 2.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3994 -82.4517 -80.7919 1.7714 4.3990 0.8350

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