GENERAL INFO

Title: 000248155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150736
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: -557.427077206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0316 3.2072 1.2595 3.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1009 -79.9905 -81.0373 3.7158 2.5262 -0.8737

JOB |

Energies

Energy Value Units
SCF Done: -557.427055748 Eh
Zero-point correction 0.235573 Eh
Thermal correction to Energy 0.249412 Eh
Thermal correction to Enthalpy 0.250356 Eh
Thermal correction to Gibbs Free Energy 0.191357 Eh
Sum of electronic and zero-point Energies -557.191483 Eh
Sum of electronic and thermal Energies -557.177644 Eh
Sum of electronic and thermal Enthalpies -557.176700 Eh
Sum of electronic and thermal Free Energies -557.235698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1141 3.2035 1.2642 3.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9805 -80.1759 -80.9981 2.8126 2.5929 -0.9354

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