GENERAL INFO

Title: 000221807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.421135980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8444 -0.6273 -3.5570 3.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4579 -71.9395 -86.0611 -0.5243 4.5718 -0.2360

JOB |

Energies

Energy Value Units
SCF Done: -557.421119944 Eh
Zero-point correction 0.236640 Eh
Thermal correction to Energy 0.249935 Eh
Thermal correction to Enthalpy 0.250879 Eh
Thermal correction to Gibbs Free Energy 0.193794 Eh
Sum of electronic and zero-point Energies -557.184480 Eh
Sum of electronic and thermal Energies -557.171185 Eh
Sum of electronic and thermal Enthalpies -557.170241 Eh
Sum of electronic and thermal Free Energies -557.227326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9818 0.7506 -3.4972 3.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4165 -73.7840 -84.1891 -2.2377 3.9005 4.6914

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