GENERAL INFO

Title: 000080472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50633
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: -580.829963346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5947 1.5220 -0.2881 1.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0700 -85.3993 -81.4181 -2.8719 0.9165 0.6958

JOB |

Energies

Energy Value Units
SCF Done: -580.829878353 Eh
Zero-point correction 0.286572 Eh
Thermal correction to Energy 0.302489 Eh
Thermal correction to Enthalpy 0.303433 Eh
Thermal correction to Gibbs Free Energy 0.240445 Eh
Sum of electronic and zero-point Energies -580.543306 Eh
Sum of electronic and thermal Energies -580.527390 Eh
Sum of electronic and thermal Enthalpies -580.526446 Eh
Sum of electronic and thermal Free Energies -580.589433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5931 -1.5497 -0.0002 1.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2606 -85.4634 -81.3061 -3.2369 -0.3483 0.0279

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