GENERAL INFO

Title: 000093945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -579.635934314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7176 1.0167 -0.9456 1.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1012 -82.4896 -81.8392 2.6424 -2.4163 3.9797

JOB |

Energies

Energy Value Units
SCF Done: -579.636064787 Eh
Zero-point correction 0.268980 Eh
Thermal correction to Energy 0.281451 Eh
Thermal correction to Enthalpy 0.282395 Eh
Thermal correction to Gibbs Free Energy 0.231505 Eh
Sum of electronic and zero-point Energies -579.367085 Eh
Sum of electronic and thermal Energies -579.354614 Eh
Sum of electronic and thermal Enthalpies -579.353670 Eh
Sum of electronic and thermal Free Energies -579.404560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8135 1.0405 0.8349 1.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6896 -82.7432 -81.0433 -3.3979 -2.7213 -3.6239

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