GENERAL INFO

Title: 000140754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72444
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: -578.430811734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8003 -2.9105 0.3444 3.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1576 -73.0678 -81.8165 5.2362 -0.9726 -0.8890

JOB |

Energies

Energy Value Units
SCF Done: -578.430767320 Eh
Zero-point correction 0.245044 Eh
Thermal correction to Energy 0.259117 Eh
Thermal correction to Enthalpy 0.260061 Eh
Thermal correction to Gibbs Free Energy 0.202748 Eh
Sum of electronic and zero-point Energies -578.185723 Eh
Sum of electronic and thermal Energies -578.171651 Eh
Sum of electronic and thermal Enthalpies -578.170707 Eh
Sum of electronic and thermal Free Energies -578.228019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7613 -2.9411 0.0045 3.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1821 -73.5255 -81.9088 5.6427 0.0155 0.0674

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