GENERAL INFO

Title: 000136850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -577.271404458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4075 0.5782 -0.5347 1.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5313 -68.4656 -82.2554 -0.3133 3.0653 2.6388

JOB |

Energies

Energy Value Units
SCF Done: -577.271432067 Eh
Zero-point correction 0.223049 Eh
Thermal correction to Energy 0.235859 Eh
Thermal correction to Enthalpy 0.236803 Eh
Thermal correction to Gibbs Free Energy 0.184580 Eh
Sum of electronic and zero-point Energies -577.048383 Eh
Sum of electronic and thermal Energies -577.035573 Eh
Sum of electronic and thermal Enthalpies -577.034629 Eh
Sum of electronic and thermal Free Energies -577.086852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5356 1.4091 -0.5733 1.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7954 -71.4851 -82.6252 -3.1349 1.5885 2.9654

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