GENERAL INFO

Title: 000106720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109102
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: -578.442989799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0189 -0.6226 -2.6534 2.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3907 -82.0287 -72.6838 -1.6515 -6.5056 3.4559

JOB |

Energies

Energy Value Units
SCF Done: -578.442997181 Eh
Zero-point correction 0.244814 Eh
Thermal correction to Energy 0.258703 Eh
Thermal correction to Enthalpy 0.259648 Eh
Thermal correction to Gibbs Free Energy 0.203499 Eh
Sum of electronic and zero-point Energies -578.198183 Eh
Sum of electronic and thermal Energies -578.184294 Eh
Sum of electronic and thermal Enthalpies -578.183350 Eh
Sum of electronic and thermal Free Energies -578.239498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0233 1.0058 -2.5313 2.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6903 -81.6033 -73.0610 3.3305 -6.2567 -3.8192

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