GENERAL INFO

Title: 000169194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -578.470594416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9391 0.1278 -1.3701 1.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5327 -73.7875 -82.2070 1.9363 3.9112 -0.3877

JOB |

Energies

Energy Value Units
SCF Done: -578.470504428 Eh
Zero-point correction 0.250682 Eh
Thermal correction to Energy 0.261736 Eh
Thermal correction to Enthalpy 0.262680 Eh
Thermal correction to Gibbs Free Energy 0.212628 Eh
Sum of electronic and zero-point Energies -578.219823 Eh
Sum of electronic and thermal Energies -578.208769 Eh
Sum of electronic and thermal Enthalpies -578.207825 Eh
Sum of electronic and thermal Free Energies -578.257876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8994 0.0947 -1.3996 1.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0445 -73.9983 -82.4838 2.0843 3.7416 -0.5924

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