GENERAL INFO

Title: 000279664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO2
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: -633.740217619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6243 0.6687 1.0162 2.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4826 -79.7888 -83.7141 -4.7924 3.5766 -0.8690

JOB |

Energies

Energy Value Units
SCF Done: -633.740202970 Eh
Zero-point correction 0.258516 Eh
Thermal correction to Energy 0.274095 Eh
Thermal correction to Enthalpy 0.275039 Eh
Thermal correction to Gibbs Free Energy 0.216516 Eh
Sum of electronic and zero-point Energies -633.481687 Eh
Sum of electronic and thermal Energies -633.466108 Eh
Sum of electronic and thermal Enthalpies -633.465164 Eh
Sum of electronic and thermal Free Energies -633.523687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6083 -0.7453 -0.9881 2.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3046 -80.1304 -83.7395 4.3908 -4.0407 -1.1520

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