GENERAL INFO

Title: 000292253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO
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: -558.599663600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0332 -3.0486 0.1718 3.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8116 -82.8810 -80.6493 -5.8829 -0.7031 0.4780

JOB |

Energies

Energy Value Units
SCF Done: -558.599589084 Eh
Zero-point correction 0.258271 Eh
Thermal correction to Energy 0.271552 Eh
Thermal correction to Enthalpy 0.272497 Eh
Thermal correction to Gibbs Free Energy 0.220383 Eh
Sum of electronic and zero-point Energies -558.341318 Eh
Sum of electronic and thermal Energies -558.328037 Eh
Sum of electronic and thermal Enthalpies -558.327092 Eh
Sum of electronic and thermal Free Energies -558.379206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9286 -3.0862 0.0869 3.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2325 -82.5409 -80.5225 6.4959 -1.5270 -0.4039

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