GENERAL INFO

Title: 000016537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12355
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: -579.641605729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3501 -0.3574 -0.5999 2.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5100 -76.8691 -76.2459 1.1663 -0.3874 0.3571

JOB |

Energies

Energy Value Units
SCF Done: -579.641611700 Eh
Zero-point correction 0.266512 Eh
Thermal correction to Energy 0.280914 Eh
Thermal correction to Enthalpy 0.281858 Eh
Thermal correction to Gibbs Free Energy 0.225956 Eh
Sum of electronic and zero-point Energies -579.375100 Eh
Sum of electronic and thermal Energies -579.360698 Eh
Sum of electronic and thermal Enthalpies -579.359754 Eh
Sum of electronic and thermal Free Energies -579.415656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3472 0.3346 0.6236 2.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3489 -76.9099 -76.2328 -1.1528 0.4258 0.3261

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