GENERAL INFO

Title: 000073772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -580.870617822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9981 0.7208 1.4242 1.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4103 -80.6628 -83.4143 1.8525 2.7457 -3.1195

JOB |

Energies

Energy Value Units
SCF Done: -580.870533430 Eh
Zero-point correction 0.291468 Eh
Thermal correction to Energy 0.305291 Eh
Thermal correction to Enthalpy 0.306235 Eh
Thermal correction to Gibbs Free Energy 0.249907 Eh
Sum of electronic and zero-point Energies -580.579066 Eh
Sum of electronic and thermal Energies -580.565242 Eh
Sum of electronic and thermal Enthalpies -580.564298 Eh
Sum of electronic and thermal Free Energies -580.620627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9775 -1.0956 -1.1782 1.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2199 -82.4024 -81.8780 -2.1630 -2.1683 -3.4616

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